ethyl 4-{3-carbamoyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 688381
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCn2c(C1)ncc2C(=O)N)C
• InChI: InChI=1S/C17H21N5O4/c1-4-26-17(25)14-9(2)13(10(3)20-14)16(24)21-5-6-22-11(15(18)23)7-19-12(22)8-21/h7,20H,4-6,8H2,1-3H3,(H2,18,23)
• InChIKey: QBIBRYLFUSPWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-carbamoyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-{3-carbamoyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-{[3-(aminocarbonyl)-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl]carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.163061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18216857
• LogD (pH = 7.4): -0.15408556
• Log P: -0.1536468
• 摩尔折射率: 95.3089 cm^3
• 极化性: 34.840683 Å^3
• 极化表面积: 123.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.62
• 极化表面积: 123.31 Å^2
• 可自由旋转的化学键: 5