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

• ChemBase编号: 507503
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1nn2c(n1)nc(cc2C)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H23N5O2/c1-5-10-23(12-15-8-6-7-9-16(15)26-4)18(25)17-21-19-20-13(2)11-14(3)24(19)22-17/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: PUCPTSZNMLNNHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0672681
• LogD (pH = 7.4): 3.0672681
• Log P: 3.0672681
• 摩尔折射率: 112.2272 cm^3
• 极化性: 37.37839 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.17
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 6