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编号: 549133
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26589963
• LogD (pH = 7.4): 1.5794188
• Log P: 3.3813422
• 摩尔折射率: 126.628 cm^3
• 极化性: 42.642826 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.29
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5