N4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 477777
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1c(cc(nc1N)NCc1n(cnc1)CC(C)C)N1CCOCC1
• Canonical SMILES: CC(Cn1cncc1CNc1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C16H25N7O/c1-12(2)10-23-11-18-8-13(23)9-19-14-7-15(21-16(17)20-14)22-3-5-24-6-4-22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,17,19,20,21)
• InChIKey: LGWDXXGXSXZNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(1-isobutyl-1H-imidazol-5-yl)methyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.025063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.36428723
• LogD (pH = 7.4): 1.2879761
• Log P: 1.4448156
• 摩尔折射率: 97.7784 cm^3
• 极化性: 34.836487 Å^3
• 极化表面积: 94.12 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: 2
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6