N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 830387
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C)C
• Canonical SMILES: O=c1cc(C(=O)NC2CC(C)(C)Cc3c2cnn3c2ccccc2C)n(c(=O)n1C)C
• InChI: InChI=1S/C23H27N5O3/c1-14-8-6-7-9-17(14)28-19-12-23(2,3)11-16(15(19)13-24-28)25-21(30)18-10-20(29)27(5)22(31)26(18)4/h6-10,13,16H,11-12H2,1-5H3,(H,25,30)
• InChIKey: XPWHQYLXFGEWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.905695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3000112
• LogD (pH = 7.4): 2.300086
• Log P: 2.300087
• 摩尔折射率: 119.0394 cm^3
• 极化性: 44.96144 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.47
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 3