6-(propan-2-yloxy)-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 580678
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(nc(cc1NC(Cc1nccnc1)C)OC(C)C)N
• Canonical SMILES: CC(Cc1cnccn1)Nc1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C14H20N6O/c1-9(2)21-13-7-12(19-14(15)20-13)18-10(3)6-11-8-16-4-5-17-11/h4-5,7-10H,6H2,1-3H3,(H3,15,18,19,20)
• InChIKey: BXKPVJVQESKZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yloxy)-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropoxy-N4-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-2,4-diamine
• 别名: 6-isopropoxy-N~4~-(1-methyl-2-pyrazin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.365923
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.15921085
• LogD (pH = 7.4): 1.0680511
• Log P: 1.2011883
• 摩尔折射率: 82.7149 cm^3
• 极化性: 30.284035 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.21
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 6