N-(2-methoxyethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 745138
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H30N6O2/c1-28-12-8-22-20(27)15-3-2-9-26(13-15)16-5-10-25(11-6-16)19-17-4-7-21-18(17)23-14-24-19/h4,7,14-16H,2-3,5-6,8-13H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: JVMIAILBJXBKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.577298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9419959
• LogD (pH = 7.4): -1.5533789
• Log P: 0.8440431
• 摩尔折射率: 109.9449 cm^3
• 极化性: 41.9773 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.52
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6