2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 476598
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(OC)cccc1)Cn1c(=O)nc(cc1C)C
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1c(C)cc(nc1=O)C)CC(=O)N
• InChI: InChI=1S/C18H20N6O3/c1-11-8-12(2)23(18(26)20-11)10-17-21-16(9-15(19)25)22-24(17)13-6-4-5-7-14(13)27-3/h4-8H,9-10H2,1-3H3,(H2,19,25)
• InChIKey: HAKGITOOJAFWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)methyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)methyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.599038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9583987
• LogD (pH = 7.4): 0.95844406
• Log P: 0.95844465
• 摩尔折射率: 101.0004 cm^3
• 极化性: 37.820217 Å^3
• 极化表面积: 115.7 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: 1
• Log P: 0.11
• LOG S: -3.29
• 极化表面积: 117.92 Å^2
• 可自由旋转的化学键: 6