4-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 734142
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCc1cnccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccnc1)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)7-9-25-13-24-20-19(21(25)26)17-6-5-16(10-18(17)27-20)23-12-15-4-3-8-22-11-15/h3-4,8,11,13-14,16,23H,5-7,9-10,12H2,1-2H3
• InChIKey: XZSOCVQIYMTOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)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-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-(3-methylbutyl)-7-[(3-pyridinylmethyl)amino]-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): 0.4047262
• LogD (pH = 7.4): 1.6781937
• Log P: 3.5362482
• Molar Refractivity: 110.418 cm^3
• Polarizability: 41.401234 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.44
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5