6-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 351939
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H22N6O2/c1-12-21-13(2)25(24-12)9-5-8-20-19-22-16-11-27-17-7-4-3-6-14(17)10-15(16)18(26)23-19/h3-4,6-7H,5,8-11H2,1-2H3,(H2,20,22,23,26)
• InChIKey: YCHYXLCUWZXAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[3-(dimethyl-1,2,4-triazol-1-yl)propyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.021226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.601816
• LogD (pH = 7.4): 1.6184667
• Log P: 1.6282685
• 摩尔折射率: 113.6379 cm^3
• 极化性: 37.942123 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.01
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 5