4-[(2-methoxynaphthalen-1-yl)methyl]-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 736658
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: c12c(ncn(c1=O)Cc1c3c(ccc1OC)cccc3)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: COc1ccc2c(c1Cn1cnc3c(c1=O)c1CCC(Cc1s3)NCC(C)C)cccc2
• InChI: InChI=1S/C26H29N3O2S/c1-16(2)13-27-18-9-10-20-23(12-18)32-25-24(20)26(30)29(15-28-25)14-21-19-7-5-4-6-17(19)8-11-22(21)31-3/h4-8,11,15-16,18,27H,9-10,12-14H2,1-3H3
• InChIKey: CDHTWMBPIZGVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxynaphthalen-1-yl)methyl]-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-[(2-methoxynaphthalen-1-yl)methyl]-11-[(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-(isobutylamino)-3-[(2-methoxy-1-naphthyl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9905611
• LogD (pH = 7.4): 2.5247123
• Log P: 5.2191114
• Molar Refractivity: 130.8103 cm^3
• Polarizability: 50.480293 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.3
• LOG S: -5.52
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4