6-ethyl-5-methyl-N4-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 403795
• 分子式: C13H21N7
• 平均质量: 275.35274
• 单一同位素质量: 275.18584371
• SMILES: n1c(c(c(nc1N)CC)C)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C13H21N7/c1-4-6-20-8-16-19-11(20)7-15-12-9(3)10(5-2)17-13(14)18-12/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
• InChIKey: GYPGSQWWZNRNFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.464336
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6083934
• LogD (pH = 7.4): 0.6842806
• Log P: 1.1338829
• 摩尔折射率: 83.4155 cm^3
• 极化性: 29.015068 Å^3
• 极化表面积: 94.54 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: 2
• Log P: 2.04
• LOG S: -2.3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6