N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 856403
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H20N6O/c1-11-20-13-7-12(3-4-15(13)22(11)2)8-19-17(24)14-10-23-6-5-18-9-16(23)21-14/h3-4,7,10,18H,5-6,8-9H2,1-2H3,(H,19,24)
• InChIKey: YMCNAMYLDKNOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4138087
• LogD (pH = 7.4): 0.27307466
• Log P: 0.35608098
• 摩尔折射率: 90.9791 cm^3
• 极化性: 35.490856 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.95
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 3