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

• ChemBase编号: 765581
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2)NC1CC1
• InChI: InChI=1S/C20H28N6O/c27-20(24-15-3-4-15)14-2-1-9-26(12-14)16-6-10-25(11-7-16)19-17-5-8-21-18(17)22-13-23-19/h5,8,13-16H,1-4,6-7,9-12H2,(H,24,27)(H,21,22,23)
• InChIKey: DTGNYPGKJAQMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4169216
• LogD (pH = 7.4): -0.9698413
• Log P: 1.3565831
• 摩尔折射率: 106.1126 cm^3
• 极化性: 40.551067 Å^3
• 极化表面积: 77.15 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: 2
• Log P: 0.8
• LOG S: -2.57
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4