2-methyl-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 718216
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n12c(=O)c(C(=O)N3C(c4nc5c([nH]4)cc(cc5)C)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C20H20N6O2/c1-11-5-6-14-15(8-11)23-18(22-14)16-4-3-7-25(16)19(27)13-10-21-17-9-12(2)24-26(17)20(13)28/h5-6,8-10,16,21H,3-4,7H2,1-2H3,(H,22,23)
• InChIKey: YCKPAPKMTNCKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.803402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5174379
• LogD (pH = 7.4): 1.6769891
• Log P: 1.6796622
• 摩尔折射率: 104.2859 cm^3
• 极化性: 40.003067 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 2