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

• ChemBase编号: 619072
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12n(ncc1CN1C(c3cnccc3)CCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H23N5/c1-14-10-15(2)24-19(22-14)17(12-21-24)13-23-9-4-3-7-18(23)16-6-5-8-20-11-16/h5-6,8,10-12,18H,3-4,7,9,13H2,1-2H3
• InChIKey: MAJHUSUHSLYDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-2-yl]pyridine
• IUPAC传统名: 3-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-2-yl]pyridine
• 别名: 5,7-dimethyl-3-[(2-pyridin-3-ylpiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25591242
• LogD (pH = 7.4): 1.9303032
• Log P: 2.3422348
• 摩尔折射率: 106.3254 cm^3
• 极化性: 36.45317 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -0.7
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3