6-(propan-2-yl)-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 593088
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1c(cc(nc1N)C(C)C)NC(c1ncncc1)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)NC(c1ccncn1)C
• InChI: InChI=1S/C13H18N6/c1-8(2)11-6-12(19-13(14)18-11)17-9(3)10-4-5-15-7-16-10/h4-9H,1-3H3,(H3,14,17,18,19)
• InChIKey: PDATWYWMVPHMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-[1-(pyrimidin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-(1-pyrimidin-4-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.900158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.027225437
• LogD (pH = 7.4): 1.2991226
• Log P: 1.7929224
• 摩尔折射率: 76.9175 cm^3
• 极化性: 27.747993 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.72
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4