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

• ChemBase编号: 730178
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(ccn1)C)SCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CSc1nccn1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H21N5OS/c1-11-14(13-3-4-17-7-12(13)8-19-11)9-20-15(22)10-23-16-18-5-6-21(16)2/h5-6,8,17H,3-4,7,9-10H2,1-2H3,(H,20,22)
• InChIKey: UHYYIKYKRIDKQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -1.62
• 极化表面积: 71.84 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.965481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9772942
• LogD (pH = 7.4): -1.2884167
• Log P: 0.21071006
• 摩尔折射率: 92.6976 cm^3
• 极化性: 35.40549 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5