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

• ChemBase编号: 619434
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N3OS/c1-3-14-6-12(10-22-14)17(21)20-9-16-11(2)19-8-13-7-18-5-4-15(13)16/h6,8,10,18H,3-5,7,9H2,1-2H3,(H,20,21)
• InChIKey: QVTMXTAPJDTGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.324 cm^3
• 极化性: 33.96456 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
• Acid pKa: 15.00045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8740013
• LogD (pH = 7.4): 0.65824115
• Log P: 2.154842

Provided by Chembridge

• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.79