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

• ChemBase编号: 466133
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H20N4OS/c1-10-15(14-3-4-17-6-12(14)7-18-10)8-19-16(21)5-13-9-22-11(2)20-13/h7,9,17H,3-6,8H2,1-2H3,(H,19,21)
• InChIKey: FOGQMUPBFLCWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.922317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5983646
• LogD (pH = 7.4): -1.0647864
• Log P: 0.43184358
• 摩尔折射率: 86.9664 cm^3
• 极化性: 33.301544 Å^3
• 极化表面积: 66.91 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: -0.6
• LOG S: -1.0
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4