N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 739746
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1c2n(nc1)cc(cn2)C)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N6O2/c1-11-7-19-16-13(9-21-24(16)10-11)17(25)20-8-12-4-5-14-15(6-12)23(3)18(26)22(14)2/h4-7,9-10H,8H2,1-3H3,(H,20,25)
• InChIKey: QOLGDIYXMRATLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.78459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2273425
• LogD (pH = 7.4): 1.2273442
• Log P: 1.2273458
• 摩尔折射率: 107.5711 cm^3
• 极化性: 35.57667 Å^3
• 极化表面积: 82.84 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: 1.96
• LOG S: -3.42
• 极化表面积: 86.22 Å^2
• 可自由旋转的化学键: 3