3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 527964
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(C(c1ncccc1)COC)C)C)ncn2
• Canonical SMILES: COCC(N(C(=O)CCc1c(C)nc2n(c1C)ncn2)C)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-13-15(14(2)25-19(23-13)21-12-22-25)8-9-18(26)24(3)17(11-27-4)16-7-5-6-10-20-16/h5-7,10,12,17H,8-9,11H2,1-4H3
• InChIKey: XPYKLBOSQHKRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylpropanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0071076
• LogD (pH = 7.4): 1.019306
• Log P: 1.0194639
• 摩尔折射率: 113.5926 cm^3
• 极化性: 38.54879 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.07
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7