N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 506417
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H27N3O3/c1-14-12-18(25)27-15(2)19(14)21(26)23-13-16-8-7-11-22-20(16)24(3)17-9-5-4-6-10-17/h7-8,11-12,17H,4-6,9-10,13H2,1-3H3,(H,23,26)
• InChIKey: KAFQXUZUKCRANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.172198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.353846
• LogD (pH = 7.4): 3.0274053
• Log P: 3.0518165
• 摩尔折射率: 107.1267 cm^3
• 极化性: 40.067028 Å^3
• 极化表面积: 71.53 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: 3.08
• LOG S: -4.35
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5