2-cyclopropyl-N-[1-(methylcarbamoyl)cyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 599983
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C16H22N4O2/c1-17-15(22)16(7-3-2-4-8-16)20-14(21)12-9-18-13(19-10-12)11-5-6-11/h9-11H,2-8H2,1H3,(H,17,22)(H,20,21)
• InChIKey: JBTWLRHDKWOYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[1-(methylcarbamoyl)cyclohexyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[1-(methylcarbamoyl)cyclohexyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{1-[(methylamino)carbonyl]cyclohexyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.31225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9806868
• LogD (pH = 7.4): 0.98069304
• Log P: 0.9806936
• 摩尔折射率: 82.5785 cm^3
• 极化性: 31.3397 Å^3
• 极化表面积: 83.98 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: -0.09
• LOG S: -2.64
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4