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

• ChemBase编号: 851158
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(c1cc(nc2n1ncc2)C(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C17H26N4O/c1-13(2)14-12-16(21-15(19-14)6-10-18-21)20(3)11-9-17(22)7-4-5-8-17/h6,10,12-13,22H,4-5,7-9,11H2,1-3H3
• InChIKey: PNDLERNQZKOYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)ethyl]cyclopentan-1-ol
• 别名: 1-{2-[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.740948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8734808
• LogD (pH = 7.4): 2.8735275
• Log P: 2.873528
• 摩尔折射率: 98.7089 cm^3
• 极化性: 33.589184 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: 3.02
• LOG S: -3.98
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5