3-(4-methoxy-3,5-dimethylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 386051
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-13-9-16(10-14(2)19(13)27-3)18(26)15-5-4-8-25(11-15)21-17-6-7-22-20(17)23-12-24-21/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H,22,23,24)
• InChIKey: ROXRSSIIGZBRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.457028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6265743
• LogD (pH = 7.4): 3.904171
• Log P: 4.0708895
• 摩尔折射率: 107.0941 cm^3
• 极化性: 40.232487 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.5
• LOG S: -4.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4