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

• ChemBase编号: 603520
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1cc3c(non3)cc1)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N7O2/c1-11-14(12(2)25-18(21-11)19-10-20-25)5-7-17(26)24(3)9-13-4-6-15-16(8-13)23-27-22-15/h4,6,8,10H,5,7,9H2,1-3H3
• InChIKey: APCAEQCJYDVBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.340705
• LogD (pH = 7.4): 1.3407063
• Log P: 1.3407063
• 摩尔折射率: 111.5597 cm^3
• 极化性: 37.714443 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.74
• LOG S: -3.61
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5