4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 550593
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(c(C(=O)NCC2(Cn3c(ncc3)C)CC2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C21H23N5O2/c1-14-3-5-16(6-4-14)18-23-11-17(20(28)25-18)19(27)24-12-21(7-8-21)13-26-10-9-22-15(26)2/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,24,27)(H,23,25,28)
• InChIKey: RFVHFFHNXQFTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5080092
• LogD (pH = 7.4): 3.3573668
• Log P: 3.6093638
• 摩尔折射率: 117.6478 cm^3
• 极化性: 40.675533 Å^3
• 极化表面积: 92.93 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: 2.08
• LOG S: -3.73
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6