2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 688426
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cnc(nc1)C1CC1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)C1CC1)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H32N4O/c1-24(20(26)18-14-22-19(23-15-18)17-8-9-17)16-21(10-4-2-5-11-21)25-12-6-3-7-13-25/h14-15,17H,2-13,16H2,1H3
• InChIKey: NWFMNVCUZFMXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.64094466
• LogD (pH = 7.4): 0.8034505
• Log P: 2.8166044
• 摩尔折射率: 104.6826 cm^3
• 极化性: 40.102104 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.19
• LOG S: -3.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5