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

• ChemBase编号: 668448
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: s1c(C(=O)NCc2c3c(cnc2C)CNCC3)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H19N3O2S/c1-10-14(13-5-6-18-7-12(13)8-19-10)9-20-17(22)16-4-3-15(23-16)11(2)21/h3-4,8,18H,5-7,9H2,1-2H3,(H,20,22)
• InChIKey: QGIOJWFZJSSMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.141904
• LogD (pH = 7.4): -0.60966134
• Log P: 0.8869387
• 摩尔折射率: 90.7147 cm^3
• 极化性: 34.139782 Å^3
• 极化表面积: 71.09 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: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.79
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4