5-ethyl-N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 501646
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(c(c(nc1N)C)CC)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C14H22N6O/c1-4-12-10(2)18-14(15)19-13(12)17-8-11-7-16-9-20(11)5-6-21-3/h7,9H,4-6,8H2,1-3H3,(H3,15,17,18,19)
• InChIKey: ZWGFGYINOZBNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.726524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5016296
• LogD (pH = 7.4): 0.1820464
• Log P: 0.7588962
• 摩尔折射率: 85.4948 cm^3
• 极化性: 30.586283 Å^3
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.04
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 7