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

• ChemBase编号: 583832
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(N2CC(c3n[nH]cc3)CCC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc(N2CCCC(C2)c2n[nH]cc2)c2c(n1)nccc2
• InChI: InChI=1S/C16H18N6/c1-11-19-15-13(5-2-7-17-15)16(20-11)22-9-3-4-12(10-22)14-6-8-18-21-14/h2,5-8,12H,3-4,9-10H2,1H3,(H,18,21)
• InChIKey: CZDRYULKIGXEEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7963724
• LogD (pH = 7.4): 2.7970746
• Log P: 2.7970836
• 摩尔折射率: 87.504 cm^3
• 极化性: 32.185333 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.81
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2