4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 681708
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(c(C(=O)NCCc2ncccc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H18N4O2/c1-13-5-4-6-14(11-13)17-22-12-16(19(25)23-17)18(24)21-10-8-15-7-2-3-9-20-15/h2-7,9,11-12H,8,10H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: PACQDASZQNNQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(3-methylphenyl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(3-methylphenyl)-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792432
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7057478
• LogD (pH = 7.4): 3.7492533
• Log P: 3.750018
• 摩尔折射率: 106.077 cm^3
• 极化性: 36.39976 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.29
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5