3-(3-methylphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 620663
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4/c1-13-4-2-5-14(10-13)15-6-3-9-22(11-15)18-16-7-8-19-17(16)20-12-21-18/h2,4-5,7-8,10,12,15H,3,6,9,11H2,1H3,(H,19,20,21)
• InChIKey: CAQVAALSKYWVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(3-methylphenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(3-methylphenyl)-1-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5821214
• LogD (pH = 7.4): 3.887041
• Log P: 4.081025
• 摩尔折射率: 90.2533 cm^3
• 极化性: 34.00114 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.53
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2