N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 522652
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc(cc1N(Cc1n(ccn1)CC)C)C)N1CCOCC1
• Canonical SMILES: CCn1ccnc1CN(c1cc(C)nc(n1)N1CCOCC1)C
• InChI: InChI=1S/C16H24N6O/c1-4-21-6-5-17-15(21)12-20(3)14-11-13(2)18-16(19-14)22-7-9-23-10-8-22/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: DTASIDIRMWJZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N,6-dimethyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,6-dimethyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5001395
• LogD (pH = 7.4): 1.3106984
• Log P: 1.71159
• 摩尔折射率: 92.0447 cm^3
• 极化性: 33.613365 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.8
• LOG S: -3.04
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5