2-[3-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 734202
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(nc(cc1N(CC1CN(CCC1)CCO)C)C(C)C)cc(n2)C
• Canonical SMILES: OCCN1CCCC(C1)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-14(2)17-11-19(24-18(20-17)10-15(3)21-24)22(4)12-16-6-5-7-23(13-16)8-9-25/h10-11,14,16,25H,5-9,12-13H2,1-4H3
• InChIKey: IIROFQKZSNWUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-{3-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]piperidin-1-yl}ethanol
• 别名: 2-(3-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-1-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9399745
• LogD (pH = 7.4): 0.70626885
• Log P: 2.1954315
• 摩尔折射率: 112.3025 cm^3
• 极化性: 38.718964 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.43
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6