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

• ChemBase编号: 452395
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(nc(s1)C)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCc1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C16H20N4OS/c1-9-14(13-4-5-17-6-12(13)7-18-9)8-19-16(21)15-10(2)20-11(3)22-15/h7,17H,4-6,8H2,1-3H3,(H,19,21)
• InChIKey: DDMFZIZOWCFAAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6992986
• LogD (pH = 7.4): -1.1669638
• Log P: 0.32963747
• 摩尔折射率: 87.6626 cm^3
• 极化性: 33.02727 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.58
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3