1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 827413
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N5O/c24-23-26-20-14-28(13-18(20)22(27-23)15-6-2-1-3-7-15)21(29)11-10-16-12-25-19-9-5-4-8-17(16)19/h1-9,12,25H,10-11,13-14H2,(H2,24,26,27)
• InChIKey: UHUAQJJOARLTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: 6-[3-(1H-indol-3-yl)propanoyl]-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.947809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3098624
• LogD (pH = 7.4): 3.3113134
• Log P: 3.311332
• 摩尔折射率: 113.3886 cm^3
• 极化性: 45.16638 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.53
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4