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

• ChemBase编号: 495301
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12n(ncc1CN1CC(OCc3cnccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-15-9-16(2)25-20(23-15)18(11-22-25)12-24-8-4-6-19(13-24)26-14-17-5-3-7-21-10-17/h3,5,7,9-11,19H,4,6,8,12-14H2,1-2H3
• InChIKey: VYNJLAJIGNPQMD-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-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 5,7-dimethyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34634247
• LogD (pH = 7.4): 1.3884909
• Log P: 1.8506906
• 摩尔折射率: 112.7679 cm^3
• 极化性: 38.98047 Å^3
• 极化表面积: 55.55 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: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -0.73
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5