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

• ChemBase编号: 726734
• 分子式: C23H29N7O
• 平均质量: 419.52266
• 单一同位素质量: 419.24335858
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C23H29N7O/c31-23(26-14-18-5-1-2-9-24-18)17-4-3-11-30(15-17)19-7-12-29(13-8-19)22-20-6-10-25-21(20)27-16-28-22/h1-2,5-6,9-10,16-17,19H,3-4,7-8,11-15H2,(H,26,31)(H,25,27,28)
• InChIKey: JBMOJLNVVKIUDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.487124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.31236
• LogD (pH = 7.4): -0.88068134
• Log P: 1.4792912
• 摩尔折射率: 120.8349 cm^3
• 极化性: 46.289455 Å^3
• 极化表面积: 90.04 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: 2
• Log P: 0.74
• LOG S: -1.59
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5