6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 531973
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(ncn(c1=O)CCC1CN(Cc3ccccc3)CC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-22-13-17-18(21-22)19(25)24(14-20-17)10-8-16-7-9-23(12-16)11-15-5-3-2-4-6-15/h2-6,13-14,16H,7-12H2,1H3
• InChIKey: GSGFKKDAWVXORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[2-(1-benzyl-3-pyrrolidinyl)ethyl]-2-methyl-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4574726
• LogD (pH = 7.4): -0.35670787
• Log P: 1.9740082
• 摩尔折射率: 111.2092 cm^3
• 极化性: 36.84369 Å^3
• 极化表面积: 53.73 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: 0.54
• LOG S: -2.12
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5