N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase编号: 326081
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(ncnc1NCCN1CC(CC1)c1ccccc1)[nH]cc2
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5/c1-2-4-14(5-3-1)15-7-10-23(12-15)11-9-20-18-16-6-8-19-17(16)21-13-22-18/h1-6,8,13,15H,7,9-12H2,(H2,19,20,21,22)
• InChIKey: PILHEGIGZARFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.598125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4998697
• LogD (pH = 7.4): 0.6915351
• Log P: 2.506414
• 摩尔折射率: 94.3954 cm^3
• 极化性: 35.603497 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -3.55
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5