N2,N4,N4,5-tetramethyl-N2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 372040
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: n1c(ncc(c1N(C)C)C)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)N(C)C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C14H23N7/c1-10(2)21-9-16-18-12(21)8-20(6)14-15-7-11(3)13(17-14)19(4)5/h7,9-10H,8H2,1-6H3
• InChIKey: NDBSULKFNRKJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4,N4,5-tetramethyl-N2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N2,N4,N4,5-tetramethylpyrimidine-2,4-diamine
• 别名: N~2~-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N~2~,N~4~,N~4~,5-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.715903
• LogD (pH = 7.4): 1.6890559
• Log P: 1.768265
• 摩尔折射率: 88.0549 cm^3
• 极化性: 30.927036 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.36
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5