4-({[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one

• ChemBase编号: 692029
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(c(nc(n1)c1ccncc1)N(CC1CN(C(=O)C1)CC)C)c(nn2C)C
• Canonical SMILES: CCN1CC(CC1=O)CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C20H25N7O/c1-5-27-12-14(10-16(27)28)11-25(3)19-17-13(2)24-26(4)20(17)23-18(22-19)15-6-8-21-9-7-15/h6-9,14H,5,10-12H2,1-4H3
• InChIKey: STROJHIPZZBDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-({[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino}methyl)-1-ethylpyrrolidin-2-one
• 别名: 4-{[[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl](methyl)amino]methyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5248317
• LogD (pH = 7.4): 1.5418696
• Log P: 1.5420908
• 摩尔折射率: 130.4372 cm^3
• 极化性: 41.44226 Å^3
• 极化表面积: 80.04 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: 0
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5