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

• ChemBase编号: 740094
• 分子式: C20H23ClN6
• 平均质量: 382.88982
• 单一同位素质量: 382.16727245
• SMILES: n1c(nc2c(c1NCCCn1nc(cc1C)C)CNC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc(NCCCn2nc(cc2C)C)c2c(n1)CNC2
• InChI: InChI=1S/C20H23ClN6/c1-13-10-14(2)27(26-13)9-3-8-23-20-17-11-22-12-18(17)24-19(25-20)15-4-6-16(21)7-5-15/h4-7,10,22H,3,8-9,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: XBXSCNXRLHUPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.727255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.01388
• LogD (pH = 7.4): 2.704115
• Log P: 3.1537242
• 摩尔折射率: 132.3249 cm^3
• 极化性: 41.65812 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.08
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6