N-methyl-5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 443527
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)CCn1c(=O)cccc1C)C2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H21N3O3S/c1-12-4-3-5-17(23)21(12)9-7-16(22)20-8-6-14-13(11-20)10-15(25-14)18(24)19-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,24)
• InChIKey: UJTMCTOKJMQGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68201494
• LogD (pH = 7.4): 0.6820149
• Log P: 0.682015
• 摩尔折射率: 99.8424 cm^3
• 极化性: 36.297832 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4