N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 441167
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n12c(nnc1nc(cc2C)C)C(=O)Nc1cc(c(NC(=O)CCC)cc1)OC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H22N6O3/c1-5-6-16(26)22-14-8-7-13(10-15(14)28-4)21-18(27)17-23-24-19-20-11(2)9-12(3)25(17)19/h7-10H,5-6H2,1-4H3,(H,21,27)(H,22,26)
• InChIKey: DHUBQOFYGJGMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(4-butanamido-3-methoxyphenyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[4-(butyrylamino)-3-methoxyphenyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.03164
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8723475
• LogD (pH = 7.4): 0.8723384
• Log P: 0.872348
• 摩尔折射率: 110.3118 cm^3
• 极化性: 38.81439 Å^3
• 极化表面积: 110.51 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: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 6