N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 753617
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-7-6-8-16-20-10-14(18(26)24(12)16)17(25)23(5)11-13-9-15(22-21-13)19(2,3)4/h6-10H,11H2,1-5H3,(H,21,22)
• InChIKey: ZWLLBJNNCVCTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,6-dimethyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.846794
• LogD (pH = 7.4): 1.8473493
• Log P: 1.8473564
• 摩尔折射率: 102.9095 cm^3
• 极化性: 37.49139 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4