4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 689016
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(nc(nc1)c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H17N5O2S/c1-11-3-2-4-12(7-11)15-19-9-14(17(25)22-15)16(24)20-8-13-10-23-5-6-26-18(23)21-13/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,24)(H,19,22,25)
• InChIKey: GOTNCZHNCKMSCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.783032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.741441
• LogD (pH = 7.4): 3.7831326
• Log P: 3.7838745
• 摩尔折射率: 111.8524 cm^3
• 极化性: 38.222965 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4