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

• ChemBase编号: 743307
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n12c(nc(cc1N(CCC(O)(C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(CCC(O)(C)C)C)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)13-10-15(19(6)8-7-16(4,5)21)20-14(17-13)9-12(3)18-20/h9-11,21H,7-8H2,1-6H3
• InChIKey: AZCHDHMQSBBETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}butan-2-ol
• IUPAC传统名: 4-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)-2-methylbutan-2-ol
• 别名: 4-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.354397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4232085
• LogD (pH = 7.4): 2.4235747
• Log P: 2.4235795
• 摩尔折射率: 96.0546 cm^3
• 极化性: 32.395874 Å^3
• 极化表面积: 53.66 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: 1
• Log P: 2.82
• LOG S: -3.73
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5