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

• ChemBase编号: 415860
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1c(c(c(nc1N)C)CC=C)NCc1n(cnc1)CC(C)C
• Canonical SMILES: C=CCc1c(NCc2cncn2CC(C)C)nc(nc1C)N
• InChI: InChI=1S/C16H24N6/c1-5-6-14-12(4)20-16(17)21-15(14)19-8-13-7-18-10-22(13)9-11(2)3/h5,7,10-11H,1,6,8-9H2,2-4H3,(H3,17,19,20,21)
• InChIKey: FMFAPGAAESIRIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.966066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.10043933
• LogD (pH = 7.4): 1.5396014
• Log P: 2.1907556
• 摩尔折射率: 92.8406 cm^3
• 极化性: 33.389652 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.84
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7