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

• ChemBase编号: 431307
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(c2oc(cc2)C)cnn1)C
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N6O2/c1-11-4-7-16(26-11)13-10-20-22-17(21-13)19-9-12-5-6-14-15(8-12)24(3)18(25)23(14)2/h4-8,10H,9H2,1-3H3,(H,19,21,22)
• InChIKey: OCDWFOQNINSVAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.637139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5010439
• LogD (pH = 7.4): 1.5010463
• Log P: 1.5010488
• 摩尔折射率: 99.8114 cm^3
• 极化性: 36.942554 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: 2.58
• LOG S: -5.49
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4