4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 838242
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(C(=O)N(Cc2cc3c(nccc3)cc2)C)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H20N4O2/c1-15-5-8-17(9-6-15)21-25-13-19(22(28)26-21)23(29)27(2)14-16-7-10-20-18(12-16)4-3-11-24-20/h3-13H,14H2,1-2H3,(H,25,26,28)
• InChIKey: LAFXXYZKKWGLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-(quinolin-6-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.786544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.987516
• LogD (pH = 7.4): 5.0230417
• Log P: 5.023697
• 摩尔折射率: 122.8747 cm^3
• 极化性: 43.93469 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.26
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4