1-(2-chlorophenyl)-4-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase编号: 664219
• 分子式: C18H19ClN6O2
• 平均质量: 386.83546
• 单一同位素质量: 386.12580156
• SMILES: N1(C(=O)CC(Nc2c3c(nc(n2)COC)n(nc3)C)C1)c1c(Cl)cccc1
• Canonical SMILES: COCc1nc(NC2CC(=O)N(C2)c2ccccc2Cl)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19ClN6O2/c1-24-18-12(8-20-24)17(22-15(23-18)10-27-2)21-11-7-16(26)25(9-11)14-6-4-3-5-13(14)19/h3-6,8,11H,7,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: ZCZUMBMXTACPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one
• 别名: 1-(2-chlorophenyl)-4-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.827358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7972251
• LogD (pH = 7.4): 1.7972349
• Log P: 1.797235
• 摩尔折射率: 114.1743 cm^3
• 极化性: 38.82007 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5