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

• ChemBase编号: 473643
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(nc(cc1NCC1(CO)CCC1)C(C)C)cc(n2)C
• Canonical SMILES: OCC1(CCC1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)13-8-14(17-9-16(10-21)5-4-6-16)20-15(18-13)7-12(3)19-20/h7-8,11,17,21H,4-6,9-10H2,1-3H3
• InChIKey: VSOLLLKKVVCRHL-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}methyl)cyclobutyl]methanol
• IUPAC传统名: {1-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]cyclobutyl}methanol
• 别名: (1-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.07105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0433059
• LogD (pH = 7.4): 2.0436752
• Log P: 2.04368
• 摩尔折射率: 94.3209 cm^3
• 极化性: 31.669674 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: 2.66
• LOG S: -3.58
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5