N-(2H-1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-methyl-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 655386
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(C(=O)N(Cc2cc3c(OCO3)cc2)C)c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)N(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H19N3O4/c1-13-4-3-5-15(8-13)19-22-10-16(20(25)23-19)21(26)24(2)11-14-6-7-17-18(9-14)28-12-27-17/h3-10H,11-12H2,1-2H3,(H,22,23,25)
• InChIKey: YPIOXHYXIXMWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.781824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5565763
• LogD (pH = 7.4): 4.5564046
• Log P: 4.5565796
• 摩尔折射率: 114.7203 cm^3
• 极化性: 39.767494 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.2
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4