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

• ChemBase编号: 727329
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(ncn(c1=O)CC(N1CCC(CC1)C)c1c(C)cccc1)cn(n2)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C21H27N5O/c1-15-8-10-25(11-9-15)19(17-7-5-4-6-16(17)2)13-26-14-22-18-12-24(3)23-20(18)21(26)27/h4-7,12,14-15,19H,8-11,13H2,1-3H3
• InChIKey: BUPXBSPIJDGMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(2-methylphenyl)-2-(4-methyl-1-piperidinyl)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): 0.28444123
• LogD (pH = 7.4): 2.0221884
• Log P: 3.2158196
• 摩尔折射率: 120.3612 cm^3
• 极化性: 40.4484 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: 2.32
• LOG S: -3.85
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4