4-ethyl-5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 778420
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCc1c(C)scc1C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H23N3OS/c1-4-14-12(3)23-10-17(14)18(22)21-9-16-11(2)20-8-13-7-19-6-5-15(13)16/h8,10,19H,4-7,9H2,1-3H3,(H,21,22)
• InChIKey: QEEIHZNNJUDTTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 4-ethyl-5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-3-carboxamide
• 别名: 4-ethyl-5-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.36057997
• LogD (pH = 7.4): 1.1716626
• Log P: 2.6682632
• 摩尔折射率: 95.4422 cm^3
• 极化性: 35.720726 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.32
• LOG S: -2.28
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4