[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(3-methylbut-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 784159
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c12n(ncc1CN1CC(CC=C(C)C)(CO)CCC1)c(cc(n2)C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnn2c1nc(C)cc2C)CC=C(C)C
• InChI: InChI=1S/C20H30N4O/c1-15(2)6-8-20(14-25)7-5-9-23(13-20)12-18-11-21-24-17(4)10-16(3)22-19(18)24/h6,10-11,25H,5,7-9,12-14H2,1-4H3
• InChIKey: UFDTUWWKIUMCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.061468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08141504
• LogD (pH = 7.4): 1.6890028
• Log P: 2.453015
• 摩尔折射率: 114.0455 cm^3
• 极化性: 39.186855 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.13
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5