6-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 448467
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(=O)n(cnc1cn(n2)C)C(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cn1cc2c(n1)c(=O)n(cn2)C(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H21N5O/c1-17(2,3)8-14(12-6-5-7-18-9-12)22-11-19-13-10-21(4)20-15(13)16(22)23/h5-7,9-11,14H,8H2,1-4H3
• InChIKey: SNWNSZLMDYZVAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-methyl-2H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 6-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
• 别名: 6-[3,3-dimethyl-1-(3-pyridinyl)butyl]-2-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): 2.1714928
• LogD (pH = 7.4): 2.2387147
• Log P: 2.2396612
• 摩尔折射率: 101.3507 cm^3
• 极化性: 33.30998 Å^3
• 极化表面积: 63.38 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: 0.83
• LOG S: -0.88
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4