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

• ChemBase编号: 397158
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: C(=O)(c1c(nc2c(c1)cccn2)C)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C20H20N4O2S/c1-12-14(11-13-5-3-9-22-18(13)23-12)20(26)24-10-4-6-15(24)16-7-8-17(27-16)19(25)21-2/h3,5,7-9,11,15H,4,6,10H2,1-2H3,(H,21,25)
• InChIKey: DLUQMMKKVQZZCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.564472 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.843207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9772667
• LogD (pH = 7.4): 1.9772698
• Log P: 1.97727
• 摩尔折射率: 105.3314 cm^3

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.38