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

• ChemBase编号: 624182
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(ncn(c1=O)CC1CCN(CCc3ccccc3)CC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-23-14-18-19(22-23)20(26)25(15-21-18)13-17-8-11-24(12-9-17)10-7-16-5-3-2-4-6-16/h2-6,14-15,17H,7-13H2,1H3
• InChIKey: MMTYOSGUTSFRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{[1-(2-phenylethyl)-4-piperidinyl]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): -1.1323419
• LogD (pH = 7.4): 0.12105979
• Log P: 2.2626693
• 摩尔折射率: 115.9642 cm^3
• 极化性: 38.61053 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: 1.26
• LOG S: -2.84
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5