2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 395921
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: n1c(nc2c(c1NCCn1nccc1)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCn2cccn2)c2c(n1)CNC2
• InChI: InChI=1S/C17H17ClN6/c18-13-4-2-12(3-5-13)16-22-15-11-19-10-14(15)17(23-16)20-7-9-24-8-1-6-21-24/h1-6,8,19H,7,9-11H2,(H,20,22,23)
• InChIKey: WXYBXEDKNSNBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-(4-chlorophenyl)-N-[2-(pyrazol-1-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-(4-chlorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.567287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5870017
• LogD (pH = 7.4): 2.2741761
• Log P: 2.7234159
• 摩尔折射率: 117.7183 cm^3
• 极化性: 36.293995 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.7
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5