N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 672807
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: C(=O)(c1c(nc(nc1)c1cc(ccc1)C)O)N(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1cnc(nc1O)c1cccc(c1)C)C1CC1
• InChI: InChI=1S/C22H20ClN3O2/c1-14-4-2-6-16(10-14)20-24-12-19(21(27)25-20)22(28)26(18-8-9-18)13-15-5-3-7-17(23)11-15/h2-7,10-12,18H,8-9,13H2,1H3,(H,24,25,27)
• InChIKey: JDHIFOSHZNFHLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-4-hydroxy-2-(3-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.775751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8694496
• LogD (pH = 7.4): 5.8692756
• Log P: 5.869453
• 摩尔折射率: 120.9694 cm^3
• 极化性: 42.113647 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 3.73
• LOG S: -5.26
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5