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

• ChemBase编号: 526630
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(nc2c1cccn2)C)C
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)nccc2
• InChI: InChI=1S/C18H18N6O/c1-11-21-16-13(5-4-8-19-16)17(22-11)20-10-12-6-7-14-15(9-12)24(3)18(25)23(14)2/h4-9H,10H2,1-3H3,(H,19,20,21,22)
• InChIKey: DVQZMFHBHQMMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.501368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7837436
• LogD (pH = 7.4): 2.78381
• Log P: 2.7838109
• 摩尔折射率: 98.1293 cm^3
• 极化性: 35.930676 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 3