N-[(5-ethylpyridin-2-yl)methyl]-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 677654
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1nn2c(n1)nc(cc2C)C)C
• InChI: InChI=1S/C17H20N6O/c1-5-13-6-7-14(18-9-13)10-22(4)16(24)15-20-17-19-11(2)8-12(3)23(17)21-15/h6-9H,5,10H2,1-4H3
• InChIKey: URUXPTNBUYEMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,5,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N,5,7-trimethyl[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): 2.216626
• LogD (pH = 7.4): 2.2650921
• Log P: 2.2657487
• 摩尔折射率: 103.4545 cm^3
• 极化性: 33.890358 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.26
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4