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

• ChemBase编号: 525499
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(C(F)(F)F)ccn1)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNc1nccc(n1)C(F)(F)F)cc2)C
• InChI: InChI=1S/C15H14F3N5O/c1-22-10-4-3-9(7-11(10)23(2)14(22)24)8-20-13-19-6-5-12(21-13)15(16,17)18/h3-7H,8H2,1-2H3,(H,19,20,21)
• InChIKey: QCZITNDBTSSNPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4509294
• LogD (pH = 7.4): 2.4516249
• Log P: 2.451634
• 摩尔折射率: 83.245 cm^3
• 极化性: 29.434704 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.17
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4