1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 695158
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)CCn2cccn2)c2c(n1)nccc2
• InChI: InChI=1S/C18H22N6/c1-14-21-17-16(4-2-8-19-17)18(22-14)23-11-5-15(6-12-23)7-13-24-10-3-9-20-24/h2-4,8-10,15H,5-7,11-13H2,1H3
• InChIKey: AYZNYDHNZWRQJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.871349
• LogD (pH = 7.4): 2.8715322
• Log P: 2.8715346
• 摩尔折射率: 107.5033 cm^3
• 极化性: 35.869747 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -4.85
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4