N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 603724
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cnc1C1CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1cnc(nc1O)C1CC1)NC1CCCCC1
• InChI: InChI=1S/C20H29N5O3/c26-18(16-12-21-17(13-6-7-13)24-19(16)27)22-15-8-10-25(11-9-15)20(28)23-14-4-2-1-3-5-14/h12-15H,1-11H2,(H,22,26)(H,23,28)(H,21,24,27)
• InChIKey: XTEOGDGOWLPJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(cyclohexylcarbamoyl)piperidin-4-yl]-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide
• 别名: N-{1-[(cyclohexylamino)carbonyl]piperidin-4-yl}-2-cyclopropyl-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8986225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2889361
• LogD (pH = 7.4): 2.2888067
• Log P: 2.2889404
• 摩尔折射率: 105.3253 cm^3
• 极化性: 39.750286 Å^3
• 极化表面积: 107.45 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: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.67
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4