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

• ChemBase编号: 515320
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c12c(ncn(c2=O)CCC(C)C)sc2c1CCC(C2)N(CCc1cn(nc1)C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C22H31N5OS/c1-15(2)7-10-27-14-23-21-20(22(27)28)18-6-5-17(11-19(18)29-21)25(3)9-8-16-12-24-26(4)13-16/h12-15,17H,5-11H2,1-4H3
• InChIKey: GGEOKEFSTSQWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]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传统名: 11-{methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-methylbutyl)-7-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.59
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.48653558
• LogD (pH = 7.4): 1.8236166
• Log P: 3.8534899
• 摩尔折射率: 131.528 cm^3
• 极化性: 44.484844 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4