2-cyclopropyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide

• ChemBase编号: 443139
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCC(NC(=O)c2cnc(nc2)C2CC2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-19(15-12-21-18(22-13-15)14-6-7-14)23-17-8-10-25(11-9-17)20(27)24-16-4-2-1-3-5-16/h1-5,12-14,17H,6-11H2,(H,23,26)(H,24,27)
• InChIKey: PVTSDHBWMVDDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(phenylcarbamoyl)piperidin-4-yl]pyrimidine-5-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-2-cyclopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.04339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.64199
• LogD (pH = 7.4): 1.641996
• Log P: 1.641997
• 摩尔折射率: 103.5751 cm^3
• 极化性: 38.35929 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4