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

• ChemBase编号: 353032
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-15-20-13-16(17(24)21-15)18(25)22(2)14-19(9-5-3-6-10-19)23-11-7-4-8-12-23/h13H,3-12,14H2,1-2H3,(H,20,21,24)
• InChIKey: UKZDHCFOQMUBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.944826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.110413
• LogD (pH = 7.4): -0.96708626
• Log P: 0.29517582
• 摩尔折射率: 98.1045 cm^3
• 极化性: 37.971066 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.25
• LOG S: -2.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4