N7-(2H-1,3-benzodioxol-5-yl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide

• ChemBase编号: 706542
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1cc3c(OCO3)cc1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N5O4/c1-11-16(17(24)21(2)3)23-7-6-22(9-15(23)19-11)18(25)20-12-4-5-13-14(8-12)27-10-26-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,25)
• InChIKey: OZKDMMURWAHWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N7-(2H-1,3-benzodioxol-5-yl)-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• IUPAC传统名: N7-(2H-1,3-benzodioxol-5-yl)-2,N3,N3-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• 别名: N~7~-1,3-benzodioxol-5-yl-N~3~,N~3~,2-trimethyl-5,6-dihydroimidazo[1,2-a]pyrazine-3,7(8H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.425276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009863296
• LogD (pH = 7.4): 0.028437896
• Log P: 0.028680636
• 摩尔折射率: 98.3209 cm^3
• 极化性: 36.55365 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.06
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 2