N4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 347236
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(cc(nc1N)N(Cc1n(ccn1)CC)C)N1CCOCC1
• Canonical SMILES: CCn1ccnc1CN(c1cc(nc(n1)N)N1CCOCC1)C
• InChI: InChI=1S/C15H23N7O/c1-3-21-5-4-17-14(21)11-20(2)12-10-13(19-15(16)18-12)22-6-8-23-9-7-22/h4-5,10H,3,6-9,11H2,1-2H3,(H2,16,18,19)
• InChIKey: QVXNWWQOHZEOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1-ethyl-1H-imidazol-2-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1-ethylimidazol-2-yl)methyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(1-ethyl-1H-imidazol-2-yl)methyl]-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.017483
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38999408
• LogD (pH = 7.4): 1.2357112
• Log P: 1.3457514
• 摩尔折射率: 92.4671 cm^3
• 极化性: 33.00199 Å^3
• 极化表面积: 85.33 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: 1
• Log P: 1.28
• LOG S: -2.61
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5