N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 661022
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O2/c1-2-19-10-11(8-18-19)7-17-14(21)12-9-16-13-5-3-4-6-20(13)15(12)22/h3-6,8-10H,2,7H2,1H3,(H,17,21)
• InChIKey: LRJZEFZWVDCEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.58399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.051108446
• LogD (pH = 7.4): 0.051182743
• Log P: 0.051183946
• 摩尔折射率: 93.9869 cm^3
• 极化性: 30.147354 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.96
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 3