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

• ChemBase编号: 499414
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(nc(nc1N(CC1CN(C(=O)C1)C1CCCC1)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(CC2CC(=O)N(C2)C2CCCC2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H28N6O/c1-4-16-21-18(15-10-20-24(3)19(15)22-16)23(2)11-13-9-17(26)25(12-13)14-7-5-6-8-14/h10,13-14H,4-9,11-12H2,1-3H3
• InChIKey: PGMXDDVQNKYLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)methyl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[(6-ethyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1912596
• LogD (pH = 7.4): 2.3055663
• Log P: 2.3072386
• 摩尔折射率: 113.5074 cm^3
• 极化性: 38.707886 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5