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

• ChemBase编号: 329039
• 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(c3ccccc3)CCC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N5O/c1-22-13-17-18(21-22)19(25)24(14-20-17)11-10-23-9-5-8-16(12-23)15-6-3-2-4-7-15/h2-4,6-7,13-14,16H,5,8-12H2,1H3
• InChIKey: XGBWDSPBGKFZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(3-phenylpiperidin-1-yl)ethyl]-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(3-phenylpiperidin-1-yl)ethyl]pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-(3-phenyl-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): -0.4884602
• LogD (pH = 7.4): 1.2855405
• Log P: 2.1299157
• 摩尔折射率: 111.0552 cm^3
• 极化性: 36.768703 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: 1.33
• LOG S: -2.8
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4