3-phenyl-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol

• ChemBase编号: 857073
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1ccccc1)CCO)C
• Canonical SMILES: OCCC(c1ccccc1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H22N4O/c1-12-11-17(22-18(19-12)13(2)14(3)21-22)20-16(9-10-23)15-7-5-4-6-8-15/h4-8,11,16,20,23H,9-10H2,1-3H3
• InChIKey: PNAALIKSVYIFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• IUPAC传统名: 3-phenyl-3-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propan-1-ol
• 别名: 3-phenyl-3-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.911896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1449761
• LogD (pH = 7.4): 2.1452973
• Log P: 2.1453013
• 摩尔折射率: 102.8854 cm^3
• 极化性: 34.541492 Å^3
• 极化表面积: 62.45 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.62
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5