11-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 549133
• Molecular Formular: C21H29N5OS
• Molecular Mass: 399.55286
• Monoisotopic Mass: 399.20928157
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCc1c(n(nc1)C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cnn(c1C)C)C
• InChI: InChI=1S/C21H29N5OS/c1-13(2)7-8-26-12-23-20-19(21(26)27)17-6-5-16(9-18(17)28-20)22-10-15-11-24-25(4)14(15)3/h11-13,16,22H,5-10H2,1-4H3
• InChIKey: FIYBKWZOGOAAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 11-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 7-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(3-methylbutyl)-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): 0.26589963
• LogD (pH = 7.4): 1.5794188
• Log P: 3.3813422
• Molar Refractivity: 126.628 cm^3
• Polarizability: 42.642826 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.76
• LOG S: -5.29
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5