2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 422416
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c1-4-19-21(22(28)24-14-17-9-6-7-11-23-17)20(27)13-16(3)26(19)15-18-10-8-12-25(18)5-2/h6-7,9,11,13,18H,4-5,8,10,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: RKIFWXQTMMJXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.958543
• LogD (pH = 7.4): 0.78933513
• Log P: 2.0167336
• 摩尔折射率: 113.7789 cm^3
• 极化性: 42.73654 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5