N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 500986
• 分子式: C21H20N6O3S
• 平均质量: 436.4869
• 单一同位素质量: 436.13175953
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)NCCc1n(c(nn1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H20N6O3S/c1-30-15-8-6-14(7-9-15)27-18(24-25-21(27)31-2)10-11-22-19(28)16-13-23-17-5-3-4-12-26(17)20(16)29/h3-9,12-13H,10-11H2,1-2H3,(H,22,28)
• InChIKey: WJPJZQCTRNJLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5341752
• LogD (pH = 7.4): 1.5342034
• Log P: 1.5342039
• 摩尔折射率: 131.2213 cm^3
• 极化性: 45.199646 Å^3
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -4.65
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 5