N-ethyl-6-methyl-N-[(5-methylfuran-2-yl)methyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 507413
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc2n(c1=O)c(C)ccc2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H19N3O3/c1-4-20(11-14-9-8-13(3)24-14)17(22)15-10-19-16-7-5-6-12(2)21(16)18(15)23/h5-10H,4,11H2,1-3H3
• InChIKey: QVYODTDKRAZKTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3088803
• LogD (pH = 7.4): 1.3088807
• Log P: 1.3088807
• 摩尔折射率: 93.3399 cm^3
• 极化性: 33.876698 Å^3
• 极化表面积: 66.12 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: 0
• Log P: 1.25
• LOG S: -2.64
• 极化表面积: 67.82 Å^2
• 可自由旋转的化学键: 4