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

• ChemBase编号: 721530
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(n(cnn1)C(C)C)CN(c1nc(nc(c1)N1CCOCC1)N)C
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H24N8O/c1-11(2)23-10-17-20-14(23)9-21(3)12-8-13(19-15(16)18-12)22-4-6-24-7-5-22/h8,10-11H,4-7,9H2,1-3H3,(H2,16,18,19)
• InChIKey: IJMZRMUKBPGZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.017376
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.42601618
• LogD (pH = 7.4): 0.7083636
• Log P: 0.80187476
• 摩尔折射率: 97.1021 cm^3
• 极化性: 33.98664 Å^3
• 极化表面积: 98.22 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.95
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 5