N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 605504
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C20H21N5O/c1-14-6-8-22-18(9-14)10-15(2)25(3)20(26)17-12-23-19(24-13-17)16-5-4-7-21-11-16/h4-9,11-13,15H,10H2,1-3H3
• InChIKey: RELGRGVVFTVEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methyl-2-pyridinyl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9584043
• LogD (pH = 7.4): 2.162085
• Log P: 2.1654077
• 摩尔折射率: 110.9412 cm^3
• 极化性: 38.582638 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.26
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5