methyl 3-{[3-(dimethylcarbamoyl)-2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl]amino}benzoate

• ChemBase编号: 693780
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1cc(C(=O)OC)ccc1)CC2)C(=O)N(C)C
• Canonical SMILES: COC(=O)c1cccc(c1)NC(=O)N1CCn2c(C1)nc(c2C(=O)N(C)C)C
• InChI: InChI=1S/C19H23N5O4/c1-12-16(17(25)22(2)3)24-9-8-23(11-15(24)20-12)19(27)21-14-7-5-6-13(10-14)18(26)28-4/h5-7,10H,8-9,11H2,1-4H3,(H,21,27)
• InChIKey: KZDVAIOBJXOCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(dimethylcarbamoyl)-2-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl]amino}benzoate
• IUPAC传统名: methyl 3-[3-(dimethylcarbamoyl)-2-methyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonylamino]benzoate
• 别名: methyl 3-({[3-[(dimethylamino)carbonyl]-2-methyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.951579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39010677
• LogD (pH = 7.4): 0.40868062
• Log P: 0.40892413
• 摩尔折射率: 104.5793 cm^3
• 极化性: 38.491577 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.26
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4