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

• ChemBase编号: 553533
• 分子式: C25H31N3O2S
• 平均质量: 437.59754
• 单一同位素质量: 437.21369825
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H31N3O2S/c1-4-21-24(25(30)26-15-20-14-18-9-6-7-11-23(18)31-20)22(29)13-17(3)28(21)16-19-10-8-12-27(19)5-2/h6-7,9,11,13-14,19H,4-5,8,10,12,15-16H2,1-3H3,(H,26,30)
• InChIKey: DJCXLBFQZLABSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.339696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2040913
• LogD (pH = 7.4): 2.9342313
• Log P: 4.1613984
• 摩尔折射率: 129.5822 cm^3
• 极化性: 49.80993 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.21
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5