5-[1-(2-methyl-1,6-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 760091
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: C(=O)(c1c(nc2c(c1)cncc2)C)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1cc2cnccc2nc1C
• InChI: InChI=1S/C19H18N4O2S/c1-11-13(9-12-10-21-7-6-14(12)22-11)19(25)23-8-2-3-15(23)16-4-5-17(26-16)18(20)24/h4-7,9-10,15H,2-3,8H2,1H3,(H2,20,24)
• InChIKey: PZODQWVVYGBGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methyl-1,6-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methyl-1,6-naphthyridine-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(2-methyl-1,6-naphthyridin-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4274173
• LogD (pH = 7.4): 1.4285749
• Log P: 1.4285893
• 摩尔折射率: 98.8619 cm^3
• 极化性: 38.38214 Å^3
• 极化表面积: 89.18 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: 1
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 3