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

• ChemBase编号: 609414
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)N(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-12(2)23(11-14-8-20-21(4)10-14)18(25)15-9-19-16-7-13(3)5-6-22(16)17(15)24/h5-10,12H,11H2,1-4H3
• InChIKey: CFVKROWYHVDVFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-N-(propan-2-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-isopropyl-8-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-isopropyl-8-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Log P: 0.93479633
• 摩尔折射率: 107.5844 cm^3
• 极化性: 35.653816 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93471575
• LogD (pH = 7.4): 0.9347953

Provided by Chembridge

• Log P: 0.003
• LOG S: -1.36
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0