N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 513963
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C18H22N6O/c1-11-3-4-13-17(12(11)2)23-15(21-13)5-6-20-18(25)14-10-24-8-7-19-9-16(24)22-14/h3-4,10,19H,5-9H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: DNDKOTWYKJMXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.573809
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41070336
• LogD (pH = 7.4): 1.2642537
• Log P: 1.3463621
• 摩尔折射率: 95.7505 cm^3
• 极化性: 37.339325 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.61
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4