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

• ChemBase编号: 354948
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCN1CC(CO)CCC1)CC
• Canonical SMILES: OCC1CCCN(C1)CCCNc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H31N5O/c1-4-17-11-18(24-19(21-17)14(2)15(3)22-24)20-8-6-10-23-9-5-7-16(12-23)13-25/h11,16,20,25H,4-10,12-13H2,1-3H3
• InChIKey: QOEVSYQENIMIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.694106
• LogD (pH = 7.4): -0.19758947
• Log P: 1.5905607
• 摩尔折射率: 113.3998 cm^3
• 极化性: 38.639187 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.1
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 7