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

• ChemBase编号: 665343
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H30N6O/c28-21(26-9-1-2-10-26)16-4-3-11-27(14-16)17-6-12-25(13-7-17)20-18-5-8-22-19(18)23-15-24-20/h5,8,15-17H,1-4,6-7,9-14H2,(H,22,23,24)
• InChIKey: JWYYMVBEWRECQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.392105 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.579307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.265113
• LogD (pH = 7.4): -0.84684545
• Log P: 1.5204921
• 摩尔折射率: 111.3391 cm^3

Provided by Chembridge

• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.4