4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 486971
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1c(c(C(=O)NCc2n(cnn2)CCOC)cnc1c1ccc(cc1)C)O
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-3-5-13(6-4-12)16-19-9-14(18(26)22-16)17(25)20-10-15-23-21-11-24(15)7-8-27-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,25)(H,19,22,26)
• InChIKey: FSIOZNRLGIKNSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.786821
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6492136
• LogD (pH = 7.4): 1.649157
• Log P: 1.6493315
• 摩尔折射率: 112.4949 cm^3
• 极化性: 37.567623 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7