N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 460948
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)c1c(C)cc([nH]c1=O)C)C
• InChI: InChI=1S/C18H29N3O2/c1-5-21(4)18(9-7-6-8-10-18)12-19-16(22)15-13(2)11-14(3)20-17(15)23/h11H,5-10,12H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: ASVVAKMOEMRRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.057625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8670868
• LogD (pH = 7.4): -0.76834637
• Log P: 1.3336881
• 摩尔折射率: 94.6111 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.07
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5