N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 465159
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(COc1cc(c(cc1)Cl)C)O
• Canonical SMILES: OC(COc1ccc(c(c1)C)Cl)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C17H17ClN4O3/c1-11-7-13(3-4-14(11)18)25-10-12(23)8-20-16(24)15-9-22-6-2-5-19-17(22)21-15/h2-7,9,12,23H,8,10H2,1H3,(H,20,24)
• InChIKey: HITNLXNPOGLSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9079895
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3986303
• LogD (pH = 7.4): 1.3986421
• Log P: 1.3986423
• 摩尔折射率: 94.7534 cm^3
• 极化性: 35.364647 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6