N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 847331
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N(C(=O)c1cnc(nc1)c1ccncc1)(C(C(C)C)C)Cc1occc1
• Canonical SMILES: CC(C(N(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccco1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)15(3)24(13-18-5-4-10-26-18)20(25)17-11-22-19(23-12-17)16-6-8-21-9-7-16/h4-12,14-15H,13H2,1-3H3
• InChIKey: CJGSHEHCMYPGRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8270257
• LogD (pH = 7.4): 2.8289423
• Log P: 2.8289669
• 摩尔折射率: 110.0148 cm^3
• 极化性: 38.259842 Å^3
• 极化表面积: 72.12 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: 2.37
• LOG S: -3.78
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6