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

• ChemBase编号: 791234
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCc1c(nn(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cn(nc1C)C
• InChI: InChI=1S/C24H27N5OS/c1-15-4-6-17(7-5-15)12-29-14-26-23-22(24(29)30)20-9-8-19(10-21(20)31-23)25-11-18-13-28(3)27-16(18)2/h4-7,13-14,19,25H,8-12H2,1-3H3
• InChIKey: HCMHGQPOKYYICT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8307154
• LogD (pH = 7.4): 2.1604064
• Log P: 3.9401274
• 摩尔折射率: 137.3014 cm^3
• 极化性: 46.62137 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5