5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 597071
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2c(oc(c2)C)C)cnn1)C
• Canonical SMILES: Cc1oc(c(c1)c1cnnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C19H20N6O2/c1-11-7-14(12(2)27-11)15-10-21-23-18(22-15)20-9-13-5-6-16-17(8-13)25(4)19(26)24(16)3/h5-8,10H,9H2,1-4H3,(H,20,22,23)
• InChIKey: TZHPPFOWFYQYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[5-(2,5-dimethylfuran-3-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[5-(2,5-dimethyl-3-furyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.825578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7805759
• LogD (pH = 7.4): 1.780607
• Log P: 1.780609
• 摩尔折射率: 105.0836 cm^3
• 极化性: 38.70091 Å^3
• 极化表面积: 87.39 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: 1
• Log P: 2.57
• LOG S: -5.8
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4