2-cyclopropyl-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 416459
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)CCc1ccccn1
• InChI: InChI=1S/C16H18N4O2/c1-20(9-7-12-4-2-3-8-17-12)16(22)13-10-18-14(11-5-6-11)19-15(13)21/h2-4,8,10-11H,5-7,9H2,1H3,(H,18,19,21)
• InChIKey: UILAVHUBLWLNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-[2-(pyridin-2-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-(2-pyridin-2-ylethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2795388
• LogD (pH = 7.4): 0.31232217
• Log P: 0.32365018
• 摩尔折射率: 81.0717 cm^3
• 极化性: 31.147387 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -0.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5