N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 647459
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1c(c(C(=O)NC2(CC2)Cc2ccccc2)cnc1c1cc(ccc1)C)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(c(n1)O)C(=O)NC1(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-15-6-5-9-17(12-15)19-23-14-18(20(26)24-19)21(27)25-22(10-11-22)13-16-7-3-2-4-8-16/h2-9,12,14H,10-11,13H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: QYOKOBZJKZLSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(1-benzylcyclopropyl)-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.149131
• LogD (pH = 7.4): 5.1489625
• Log P: 5.149134
• 摩尔折射率: 115.9125 cm^3
• 极化性: 40.25967 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -5.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5