2-methyl-6-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol

• ChemBase编号: 817632
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n12c(nc(cc1NCCc1nc(nc(c1)O)C)C(C)C)ccn2
• Canonical SMILES: Oc1cc(CCNc2cc(nc3n2ncc3)C(C)C)nc(n1)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)13-9-15(22-14(21-13)5-7-18-22)17-6-4-12-8-16(23)20-11(3)19-12/h5,7-10,17H,4,6H2,1-3H3,(H,19,20,23)
• InChIKey: HVPNJYWNWNCFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-{[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethyl)pyrimidin-4-ol
• IUPAC传统名: 6-[2-({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2-methylpyrimidin-4-ol
• 别名: 6-{2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.700769
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6667724
• LogD (pH = 7.4): 2.6668608
• Log P: 2.6668642
• 摩尔折射率: 99.3865 cm^3
• 极化性: 32.764736 Å^3
• 极化表面积: 88.23 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: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.37
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 5