methyl 1-{3-carbamoyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}cyclopropane-1-carboxylate

• ChemBase编号: 765053
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: C1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C13H16N4O4/c1-21-12(20)13(2-3-13)11(19)16-4-5-17-8(10(14)18)6-15-9(17)7-16/h6H,2-5,7H2,1H3,(H2,14,18)
• InChIKey: JENFBZQRFPNRIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4361137
• LogD (pH = 7.4): -1.4079503
• Log P: -1.4075769
• 摩尔折射率: 71.4238 cm^3
• 极化性: 27.244764 Å^3
• 极化表面积: 107.52 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: -1.15
• LOG S: -1.66
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 4