N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 707836
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N(Cc1ncccc1)CC(C)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccccn1)C
• InChI: InChI=1S/C20H21N5O/c1-15(2)13-25(14-18-5-3-4-8-22-18)20(26)17-11-23-19(24-12-17)16-6-9-21-10-7-16/h3-12,15H,13-14H2,1-2H3
• InChIKey: IAVSUHFBXCHJKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-isobutyl-2-pyridin-4-yl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2685003
• LogD (pH = 7.4): 2.2879665
• Log P: 2.2882197
• 摩尔折射率: 110.526 cm^3
• 极化性: 38.658302 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 6
• 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: 6