N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-5-carboxamide

• ChemBase编号: 543834
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H19N3OS/c1-12-17(16-4-6-20-9-15(16)10-21-12)11-22-19(23)14-2-3-18-13(8-14)5-7-24-18/h2-3,5,7-8,10,20H,4,6,9,11H2,1H3,(H,22,23)
• InChIKey: OOEQFVDSHQWMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-5-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.877505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.868848
• LogD (pH = 7.4): 0.6633945
• Log P: 2.159995
• 摩尔折射率: 96.978 cm^3
• 极化性: 37.867603 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: 3.26
• LOG S: -3.15
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3