N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 473777
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnc2n1c(C)cc(n2)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H25N5O2/c1-5-16-6-8-17(9-7-16)13-24(10-11-27-4)19(26)18-22-23-20-21-14(2)12-15(3)25(18)20/h6-9,12H,5,10-11,13H2,1-4H3
• InChIKey: KFSCTVXVCKWIGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-5,7-dimethyl[1,2,4]triazolo[4,3-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): 1.4887991
• LogD (pH = 7.4): 1.4887997
• Log P: 1.4887997
• 摩尔折射率: 108.3943 cm^3
• 极化性: 39.168617 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7