6-methyl-N4-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 741296
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(c(nc1N)C)CC=C)NCCc1n(ncc1)C
• Canonical SMILES: C=CCc1c(NCCc2ccnn2C)nc(nc1C)N
• InChI: InChI=1S/C14H20N6/c1-4-5-12-10(2)18-14(15)19-13(12)16-8-6-11-7-9-17-20(11)3/h4,7,9H,1,5-6,8H2,2-3H3,(H3,15,16,18,19)
• InChIKey: JOEGIDZSJAQBEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[2-(2-methylpyrazol-3-yl)ethyl]-5-(prop-2-en-1-yl)pyrimidine-2,4-diamine
• 别名: 5-allyl-6-methyl-N~4~-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.011738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4987704
• LogD (pH = 7.4): 0.6753004
• Log P: 1.3290662
• 摩尔折射率: 95.0137 cm^3
• 极化性: 29.62652 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.12
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6