3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 693757
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1ccc2c3c1cccc3CC2)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C24H22N4O/c29-22(19-9-8-16-7-6-15-3-1-5-18(19)21(15)16)17-4-2-12-28(13-17)24-20-10-11-25-23(20)26-14-27-24/h1,3,5,8-11,14,17H,2,4,6-7,12-13H2,(H,25,26,27)
• InChIKey: SORDZWUONBOIQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(1,2-dihydroacenaphthylene-5-carbonyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• 别名: 1,2-dihydroacenaphthylen-5-yl[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.456601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3099964
• LogD (pH = 7.4): 4.587593
• Log P: 4.7543116
• 摩尔折射率: 115.2789 cm^3
• 极化性: 44.53073 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3