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

• ChemBase编号: 692796
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(c(C(=O)NCCCCc2ncccc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-15-7-6-8-16(13-15)19-24-14-18(21(27)25-19)20(26)23-12-5-3-10-17-9-2-4-11-22-17/h2,4,6-9,11,13-14H,3,5,10,12H2,1H3,(H,23,26)(H,24,25,27)
• InChIKey: LKEDDSKKQRHBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.792907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.109047
• LogD (pH = 7.4): 4.4377675
• Log P: 4.4445567
• 摩尔折射率: 115.433 cm^3
• 极化性: 40.00866 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.4
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7