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

• ChemBase编号: 640066
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc2c(c1)n(C)c(=O)n2C)C
• InChI: InChI=1S/C17H21N5O/c1-5-13-10-18-11(2)20-16(13)19-9-12-6-7-14-15(8-12)22(4)17(23)21(14)3/h6-8,10H,5,9H2,1-4H3,(H,18,19,20)
• InChIKey: HIVNQNUWPDGRJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.672596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4278398
• LogD (pH = 7.4): 3.1382353
• Log P: 3.1621282
• 摩尔折射率: 92.2774 cm^3
• 极化性: 33.592052 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: 2.79
• LOG S: -3.85
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4