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

• ChemBase编号: 429134
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(n(nc1C)C)ncnc2N(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CN(c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H26N6O/c1-12-16-17(19-11-20-18(16)23(3)21-12)22(2)9-13-8-15(25)24(10-13)14-6-4-5-7-14/h11,13-14H,4-10H2,1-3H3
• InChIKey: DVKMPZRJZOYPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39374295
• LogD (pH = 7.4): 1.1560392
• Log P: 1.1850036
• 摩尔折射率: 108.8476 cm^3
• 极化性: 36.868248 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.91
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4