4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine

• ChemBase编号: 715402
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)c1ccncc1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5/c1-13-12-18(24-19(21-13)14(2)15(3)22-24)23-10-6-17(7-11-23)16-4-8-20-9-5-16/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3
• InChIKey: UISKOHINASGSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• 别名: 2,3,5-trimethyl-7-[4-(4-pyridinyl)-1-piperidinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.75
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.94

JChem

• 摩尔折射率: 106.3084 cm^3
• 极化性: 35.90208 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3915255
• LogD (pH = 7.4): 2.6742537
• Log P: 2.679986