N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 786265
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C18H16N6OS/c1-11-12(2)26-18-23-15(10-24(11)18)9-22-17(25)14-7-20-16(21-8-14)13-3-5-19-6-4-13/h3-8,10H,9H2,1-2H3,(H,22,25)
• InChIKey: CTDRHLVMYXDBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.936987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7525257
• LogD (pH = 7.4): 1.7990992
• Log P: 1.7997257
• 摩尔折射率: 121.7024 cm^3
• 极化性: 37.371933 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4