1,3-dimethyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 710535
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc2n(c(=O)n(c2cc1)C)C)C
• Canonical SMILES: Cc1cc(NCc2ccc3c(c2)n(C)c(=O)n3C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H22N6O/c1-11-8-17(25-18(21-11)12(2)13(3)22-25)20-10-14-6-7-15-16(9-14)24(5)19(26)23(15)4/h6-9,20H,10H2,1-5H3
• InChIKey: CMFKHZNBZXSKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9775125
• LogD (pH = 7.4): 1.9778348
• Log P: 1.977839
• 摩尔折射率: 112.2261 cm^3
• 极化性: 37.35849 Å^3
• 极化表面积: 65.77 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 3