2-cyclopropyl-N-methyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 363524
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H32N4O2/c1-24(20(27)17-14-22-18(16-8-9-16)23-19(17)26)15-21(10-4-2-5-11-21)25-12-6-3-7-13-25/h14,16H,2-13,15H2,1H3,(H,22,23,26)
• InChIKey: AGZXTNULFLSRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.889551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3281187
• LogD (pH = 7.4): -0.17499316
• Log P: 1.0611383
• 摩尔折射率: 105.5037 cm^3
• 极化性: 40.9248 Å^3
• 极化表面积: 65.01 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: 1.62
• LOG S: -3.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5