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

• ChemBase编号: 502145
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-26-16-6-5-13(10-17(16)27-2)18(25)14-4-3-9-24(11-14)20-15-7-8-21-19(15)22-12-23-20/h5-8,10,12,14H,3-4,9,11H2,1-2H3,(H,21,22,23)
• InChIKey: AXUATPOVGGYMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.456812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4420602
• LogD (pH = 7.4): 2.719657
• Log P: 2.8863754
• 摩尔折射率: 103.4749 cm^3
• 极化性: 39.225636 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5