N4-methyl-N6-(propan-2-yl)-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 415138
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: c1(n(cnn1)C(C)C)CN(c1cc(ncn1)NC(C)C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H23N7/c1-10(2)18-12-6-13(16-8-15-12)20(5)7-14-19-17-9-21(14)11(3)4/h6,8-11H,7H2,1-5H3,(H,15,16,18)
• InChIKey: RBHZLCQBLWZNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N6-(propan-2-yl)-N4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: N6-isopropyl-N4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N4-methylpyrimidine-4,6-diamine
• 别名: N'-isopropyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08070307
• LogD (pH = 7.4): 1.1652029
• Log P: 1.3086324
• 摩尔折射率: 88.3138 cm^3
• 极化性: 30.998508 Å^3
• 极化表面积: 71.76 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: 1.48
• LOG S: -2.57
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6