7-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 836295
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(n2c(nc1)CN(C(=O)C(c1cc3c(OCO3)cc1)N(C)C)CC2)C(=O)N
• Canonical SMILES: CN(C(C(=O)N1CCn2c(C1)ncc2C(=O)N)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H21N5O4/c1-21(2)16(11-3-4-13-14(7-11)27-10-26-13)18(25)22-5-6-23-12(17(19)24)8-20-15(23)9-22/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H2,19,24)
• InChIKey: CRYQGXRINXJYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[1,3-benzodioxol-5-yl(dimethylamino)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1285207
• LogD (pH = 7.4): -0.7644645
• Log P: -0.6298128
• 摩尔折射率: 96.5911 cm^3
• 极化性: 37.00638 Å^3
• 极化表面积: 102.92 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.83
• 极化表面积: 102.92 Å^2
• 可自由旋转的化学键: 4