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

• ChemBase编号: 511543
• 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)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N6O/c1-3-4-12-9-15(22-14(21-12)6-8-18-22)17-7-5-13-10-16(23)20-11(2)19-13/h6,8-10,17H,3-5,7H2,1-2H3,(H,19,20,23)
• InChIKey: GCGULUMESFEXQC-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.5503488
• LogD (pH = 7.4): 2.5504386
• Log P: 2.5504417
• 摩尔折射率: 99.413 cm^3
• 极化性: 32.76513 Å^3
• 极化表面积: 88.23 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: 1.23
• LOG S: -2.53
• 极化表面积: 88.23 Å^2
• 可自由旋转的化学键: 6