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

• ChemBase编号: 535378
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1c(cc(nc1N)C(C)C)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C14H23N7/c1-5-6-21-9-16-19-13(21)8-20(4)12-7-11(10(2)3)17-14(15)18-12/h7,9-10H,5-6,8H2,1-4H3,(H2,15,17,18)
• InChIKey: HZEOWOLDZRENRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.97
• LOG S: -2.76
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.060920723
• LogD (pH = 7.4): 1.3568302
• Log P: 1.7987136
• 摩尔折射率: 87.1836 cm^3
• 极化性: 30.925798 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.966278
• 质子受体: 6
• 质子供体: 1