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

• ChemBase编号: 330553
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(ncn(c1=O)CC1CN(c3ncccn3)CCC1)cn(n2)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)CC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N7O/c1-21-10-13-14(20-21)15(24)23(11-19-13)9-12-4-2-7-22(8-12)16-17-5-3-6-18-16/h3,5-6,10-12H,2,4,7-9H2,1H3
• InChIKey: OZNFUIOUDJVZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 2-methyl-6-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-2,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9352516
• LogD (pH = 7.4): 0.93745947
• Log P: 0.9374877
• 摩尔折射率: 103.6066 cm^3
• 极化性: 32.879414 Å^3
• 极化表面积: 79.51 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: 5
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.9
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3