[1-({methyl[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclopentyl]methanol

• ChemBase编号: 789094
• 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(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H26N4O/c1-13(2)14-10-16(21-15(19-14)6-9-18-21)20(3)11-17(12-22)7-4-5-8-17/h6,9-10,13,22H,4-5,7-8,11-12H2,1-3H3
• InChIKey: DJZPRVAXZDKRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({methyl[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)cyclopentyl]methanol
• IUPAC传统名: {1-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclopentyl}methanol
• 别名: (1-{[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9920979
• LogD (pH = 7.4): 2.9921434
• Log P: 2.992144
• 摩尔折射率: 98.5652 cm^3
• 极化性: 33.589172 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