2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 510532
• 分子式: C14H19N7OS
• 平均质量: 333.41196
• 单一同位素质量: 333.13717926
• SMILES: c1(n(nnn1)C)SCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CSc1nnnn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C14H19N7OS/c1-9-12(11-3-4-15-5-10(11)6-16-9)7-17-13(22)8-23-14-18-19-20-21(14)2/h6,15H,3-5,7-8H2,1-2H3,(H,17,22)
• InChIKey: NKOKHAKJPDWQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.703806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5438802
• LogD (pH = 7.4): -2.0116427
• Log P: -0.5150301
• 摩尔折射率: 102.3227 cm^3
• 极化性: 33.709286 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.84
• LOG S: -0.92
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5