{1-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclopropyl}methanol

• ChemBase编号: 678823
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1(CC1)CO)C)CC
• Canonical SMILES: CCc1cc(N(CC2(CO)CC2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N4O/c1-5-13-8-14(19(4)9-16(10-21)6-7-16)20-15(17-13)11(2)12(3)18-20/h8,21H,5-7,9-10H2,1-4H3
• InChIKey: IIZFOCQKQTYAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclopropyl}methanol
• IUPAC传统名: {1-[({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]cyclopropyl}methanol
• 别名: (1-{[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2044938
• LogD (pH = 7.4): 2.204808
• Log P: 2.204812
• 摩尔折射率: 94.4214 cm^3
• 极化性: 31.589651 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: 2.46
• LOG S: -3.4
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5