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

• ChemBase编号: 491427
• 分子式: C15H16ClN3OS
• 平均质量: 321.82504
• 单一同位素质量: 321.07026083
• SMILES: c1(sc(cc1)Cl)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H16ClN3OS/c1-9-12(11-4-5-17-6-10(11)7-18-9)8-19-15(20)13-2-3-14(16)21-13/h2-3,7,17H,4-6,8H2,1H3,(H,19,20)
• InChIKey: PMAPSYAKDCUHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-chloro-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: 13.326801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0619494
• LogD (pH = 7.4): 0.47029373
• Log P: 1.9668924
• 摩尔折射率: 84.4925 cm^3
• 极化性: 32.330856 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.82
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3