N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 383312
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)(CC1)c1ccccc1
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-15-19(14-24-20(25-15)17-8-12-23-13-9-17)16(2)26-21(27)22(10-11-22)18-6-4-3-5-7-18/h3-9,12-14,16H,10-11H2,1-2H3,(H,26,27)
• InChIKey: RXHKNSDASOBNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.02568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2445202
• LogD (pH = 7.4): 3.2472126
• Log P: 3.2472472
• 摩尔折射率: 114.8992 cm^3
• 极化性: 40.8128 Å^3
• 极化表面积: 67.77 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: 2.08
• LOG S: -5.2
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5