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

• ChemBase编号: 667114
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(nc(nc1N(CC1CN(C(=O)C1)C1CCCC1)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CC2CC(=O)N(C2)C2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O2/c1-23(10-13-8-17(26)25(11-13)14-6-4-5-7-14)18-15-9-20-24(2)19(15)22-16(21-18)12-27-3/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: VOMGEINFVLRKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.427865
• LogD (pH = 7.4): 1.4286884
• Log P: 1.4286989
• 摩尔折射率: 115.3339 cm^3
• 极化性: 39.491756 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.22
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6