2-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 367307
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCc1ccncc1
• InChI: InChI=1S/C15H16N4O/c1-10-13(9-17-14(19-10)12-2-3-12)15(20)18-8-11-4-6-16-7-5-11/h4-7,9,12H,2-3,8H2,1H3,(H,18,20)
• InChIKey: KNDAIBQLNFLRMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.493315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8653048
• LogD (pH = 7.4): 0.9743469
• Log P: 0.97598106
• 摩尔折射率: 75.7682 cm^3
• 极化性: 28.396957 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.33
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4