4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 716750
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C21H23N5O2/c1-13-7-9-14(10-8-13)19-22-11-16(20(27)23-19)21(28)26(2)12-18-15-5-3-4-6-17(15)24-25-18/h7-11H,3-6,12H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: OTSNXGRPELWGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.785175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.434962
• LogD (pH = 7.4): 4.434902
• Log P: 4.435077
• 摩尔折射率: 119.6323 cm^3
• 极化性: 40.587463 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.14
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4