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

• ChemBase编号: 525665
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cnc2n(c1C)[nH]c(=O)c2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H15N5O2/c1-10-12(7-18-14-6-15(22)19-21(10)14)16(23)20-8-11(9-20)13-4-2-3-5-17-13/h2-7,11H,8-9H2,1H3,(H,19,22)
• InChIKey: QOXVVKYDGYNXRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one
• IUPAC传统名: 7-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
• 别名: 7-methyl-6-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.284107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5879453
• LogD (pH = 7.4): -0.60143214
• Log P: -0.55403894
• 摩尔折射率: 94.2066 cm^3
• 极化性: 31.330942 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.72
• LOG S: -0.85
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2