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

• ChemBase编号: 365826
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12nc(cn1ccs2)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cc1cn2c(n1)scc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H19N5OS/c1-11-15(14-2-3-18-7-12(14)8-19-11)9-20-16(23)6-13-10-22-4-5-24-17(22)21-13/h4-5,8,10,18H,2-3,6-7,9H2,1H3,(H,20,23)
• InChIKey: SYKCPICJLKXPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5724437
• LogD (pH = 7.4): -1.0267951
• Log P: 0.469991
• 摩尔折射率: 104.7717 cm^3
• 极化性: 35.416336 Å^3
• 极化表面积: 71.32 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: 0.58
• LOG S: -0.89
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4