N4,N4,5-trimethyl-N2-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 376728
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(cnc1NC(Cc1nccnc1)C)C)N(C)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H20N6/c1-10-8-17-14(19-13(10)20(3)4)18-11(2)7-12-9-15-5-6-16-12/h5-6,8-9,11H,7H2,1-4H3,(H,17,18,19)
• InChIKey: KLSSNKNWCWQOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(1-methyl-2-pyrazin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.978139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27969912
• LogD (pH = 7.4): 1.3216498
• Log P: 1.4414103
• 摩尔折射率: 81.5402 cm^3
• 极化性: 29.51206 Å^3
• 极化表面积: 66.83 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: 1.86
• LOG S: -2.77
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5