3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 734308
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12-9-13(2)23(20-12)14-6-8-21(11-14)17(24)15-10-19-16-5-3-4-7-22(16)18(15)25/h3-5,7,9-10,14H,6,8,11H2,1-2H3
• InChIKey: GZIMTWLBZDYSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27166536
• LogD (pH = 7.4): 0.2743982
• Log P: 0.27443317
• 摩尔折射率: 105.9192 cm^3
• 极化性: 34.859184 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.28
• LOG S: -3.21
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 2