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

• ChemBase编号: 379132
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(nc(c1)OC(C)C)N)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C14H23N7O/c1-9(2)21-8-16-19-12(21)7-20(5)11-6-13(22-10(3)4)18-14(15)17-11/h6,8-10H,7H2,1-5H3,(H2,15,17,18)
• InChIKey: CFQDBHQWNHITHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.340672
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2813574
• LogD (pH = 7.4): 1.4297651
• Log P: 1.528043
• 摩尔折射率: 89.2296 cm^3
• 极化性: 31.706238 Å^3
• 极化表面积: 94.98 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 6