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

• ChemBase编号: 476404
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(ncn(c1=O)Cc1ccc(N3CC(CCC3)C)cc1)cn(n2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)Cn1cnc2c(c1=O)nn(c2)C
• InChI: InChI=1S/C19H23N5O/c1-14-4-3-9-23(10-14)16-7-5-15(6-8-16)11-24-13-20-17-12-22(2)21-18(17)19(24)25/h5-8,12-14H,3-4,9-11H2,1-2H3
• InChIKey: CMZFWXUNRSICCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-[4-(3-methyl-1-piperidinyl)benzyl]-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): 2.4818382
• LogD (pH = 7.4): 2.80385
• Log P: 2.8099842
• 摩尔折射率: 111.9823 cm^3
• 极化性: 36.45807 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3