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

• ChemBase编号: 594739
• 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)cccc2)C(=O)N(Cc1cn(nc1)CC)C(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cnc2n(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-21-11-14(9-20-21)12-23(13(2)3)18(25)15-10-19-16-7-5-6-8-22(16)17(15)24/h5-11,13H,4,12H2,1-3H3
• InChIKey: IDDHPSJMTORPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0481677
• LogD (pH = 7.4): 1.0482421
• Log P: 1.048243
• 摩尔折射率: 108.051 cm^3
• 极化性: 35.65366 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -1.1
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 3