6-methyl-2-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 464093
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(n(cnn1)CCC)CNc1nc(nc(c1)C)c1ccccc1
• Canonical SMILES: CCCn1cnnc1CNc1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N6/c1-3-9-23-12-19-22-16(23)11-18-15-10-13(2)20-17(21-15)14-7-5-4-6-8-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,18,20,21)
• InChIKey: ZWDLCGOKTIOGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-phenyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-methyl-2-phenyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.980816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6840268
• LogD (pH = 7.4): 2.4562569
• Log P: 2.485115
• 摩尔折射率: 104.5121 cm^3
• 极化性: 34.525566 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.35
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6