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

• ChemBase编号: 452900
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(ncn(c1=O)CCN1CC(c3c(C)cccc3)CC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O/c1-14-5-3-4-6-16(14)15-7-8-23(11-15)9-10-24-13-20-17-12-22(2)21-18(17)19(24)25/h3-6,12-13,15H,7-11H2,1-2H3
• InChIKey: HCAHPXQZPMCEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-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): -0.5834137
• LogD (pH = 7.4): 1.1827224
• Log P: 2.1987684
• 摩尔折射率: 111.4954 cm^3
• 极化性: 36.691708 Å^3
• 极化表面积: 53.73 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: 1.1
• LOG S: -2.6
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4