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

• ChemBase编号: 535901
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: n1c(c2c(nc1c1ccc(cc1)Cl)CNC2)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nc(nc2c1CNC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClN6/c1-2-25-11-12(8-22-25)7-21-18-15-9-20-10-16(15)23-17(24-18)13-3-5-14(19)6-4-13/h3-6,8,11,20H,2,7,9-10H2,1H3,(H,21,23,24)
• InChIKey: RLNJTTRXTVVUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.800156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86904097
• LogD (pH = 7.4): 2.5558124
• Log P: 3.0043135
• 摩尔折射率: 122.9905 cm^3
• 极化性: 38.130432 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: 1.26
• LOG S: -1.85
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5