N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 494806
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: C(=O)(c1c(nc2c(c1)cccn2)C)N1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cc2cccnc2nc1C)C
• InChI: InChI=1S/C21H22N4O2S/c1-13-15(12-14-6-4-10-22-19(14)23-13)20(26)25-11-5-7-16(25)17-8-9-18(28-17)21(27)24(2)3/h4,6,8-10,12,16H,5,7,11H2,1-3H3
• InChIKey: HPSVIHALKUDBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2009428
• LogD (pH = 7.4): 2.200946
• Log P: 2.200946
• 摩尔折射率: 110.2281 cm^3
• 极化性: 41.40168 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.21
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3