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

• ChemBase编号: 413080
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H26N6O2/c1-2-26-18(25)24-7-4-14(5-8-24)22-9-11-23(12-10-22)17-15-3-6-19-16(15)20-13-21-17/h3,6,13-14H,2,4-5,7-12H2,1H3,(H,19,20,21)
• InChIKey: NQZYSBROHPBQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.561834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7210184
• LogD (pH = 7.4): 0.6264037
• Log P: 1.29538
• 摩尔折射率: 100.6481 cm^3
• 极化性: 38.300133 Å^3
• 极化表面积: 77.59 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.87
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4