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

• ChemBase编号: 751839
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c(S(=O)(=O)C)cnc(n1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1ccc2c(c1)n(C)c(=O)n2C)S(=O)(=O)C
• InChI: InChI=1S/C16H19N5O3S/c1-10-17-9-14(25(4,23)24)15(19-10)18-8-11-5-6-12-13(7-11)21(3)16(22)20(12)2/h5-7,9H,8H2,1-4H3,(H,17,18,19)
• InChIKey: DEKAKVUKTSMPDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.722651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0984256
• LogD (pH = 7.4): 1.0987076
• Log P: 1.0987113
• 摩尔折射率: 96.6388 cm^3
• 极化性: 36.03702 Å^3
• 极化表面积: 95.5 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: 1.28
• LOG S: -2.58
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4