2-methyl-6-{2-[methyl(2-phenylethyl)amino]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 676677
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(ncn(c1=O)CCN(CCc1ccccc1)C)cn(n2)C
• Canonical SMILES: CN(CCn1cnc2c(c1=O)nn(c2)C)CCc1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-20(9-8-14-6-4-3-5-7-14)10-11-22-13-18-15-12-21(2)19-16(15)17(22)23/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: LTEZVQNGVDBKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-[methyl(2-phenylethyl)amino]ethyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{2-[methyl(2-phenylethyl)amino]ethyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{2-[methyl(2-phenylethyl)amino]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): -1.1170794
• LogD (pH = 7.4): 0.62602466
• Log P: 1.793907
• 摩尔折射率: 103.7142 cm^3
• 极化性: 33.81552 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.04
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6