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

• ChemBase编号: 415951
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(c(C(=O)NCCCCc2ncccc2)cnc1C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-16(14-11-20-15(12-7-8-12)21-17(14)23)19-10-4-2-6-13-5-1-3-9-18-13/h1,3,5,9,11-12H,2,4,6-8,10H2,(H,19,22)(H,20,21,23)
• InChIKey: FXGGJGQRKVDEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.899147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4811041
• LogD (pH = 7.4): 2.8098695
• Log P: 2.8166075
• 摩尔折射率: 87.0043 cm^3
• 极化性: 32.70518 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: 1.38
• LOG S: -1.36
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7