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

• ChemBase编号: 700976
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(nc(cc1NCCC1(O)CCCC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCC1(O)CCCC1)C(C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)14-11-15(21-16(19-14)10-13(3)20-21)18-9-8-17(22)6-4-5-7-17/h10-12,18,22H,4-9H2,1-3H3
• InChIKey: SWQHGMVZXVACDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.741408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3692575
• LogD (pH = 7.4): 2.3696277
• Log P: 2.3696325
• 摩尔折射率: 99.0656 cm^3
• 极化性: 33.509907 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: 3.22
• LOG S: -4.16
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5