4-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 556800
• 分子式: C21H17N5O3
• 平均质量: 387.39138
• 单一同位素质量: 387.13313943
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnc2n(c1=O)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H17N5O3/c1-2-11-25(14-18-23-19(24-29-18)15-8-4-3-5-9-15)20(27)16-13-22-17-10-6-7-12-26(17)21(16)28/h2-10,12-13H,1,11,14H2
• InChIKey: BTKYDSIRCZCEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 4-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-allyl-4-oxo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0145419
• LogD (pH = 7.4): 3.014542
• Log P: 3.014542
• 摩尔折射率: 119.7485 cm^3
• 极化性: 40.38533 Å^3
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.69
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 6