N-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 676475
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(c1cnc(nc1)C(C)C)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C16H20N4O/c1-12(2)15-18-10-13(11-19-15)16(21)20(3)9-7-14-6-4-5-8-17-14/h4-6,8,10-12H,7,9H2,1-3H3
• InChIKey: WXGHWAQXUNFIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-methyl-N-(2-pyridin-2-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7869198
• LogD (pH = 7.4): 1.8305774
• Log P: 1.8311652
• 摩尔折射率: 82.0528 cm^3
• 极化性: 31.040932 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 0.29
• LOG S: -1.53
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5