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

• ChemBase编号: 653875
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H32N4O2S/c1-6-18-21(22(28)24(5)13-20-23-15(3)14-29-20)19(27)11-16(4)26(18)12-17-9-8-10-25(17)7-2/h11,14,17H,6-10,12-13H2,1-5H3
• InChIKey: ORUROSIGRLQQGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7175141
• LogD (pH = 7.4): 1.0127707
• Log P: 2.2399395
• 摩尔折射率: 120.4816 cm^3
• 极化性: 45.018963 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.09
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5