7-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 732450
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)CN(CCOC)C)CC2)C(=O)N
• Canonical SMILES: COCCN(CC(=O)N1CCn2c(C1)ncc2C(=O)N)C
• InChI: InChI=1S/C13H21N5O3/c1-16(5-6-21-2)9-12(19)17-3-4-18-10(13(14)20)7-15-11(18)8-17/h7H,3-6,8-9H2,1-2H3,(H2,14,20)
• InChIKey: WCRFFJYCGKNNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{[(2-methoxyethyl)(methyl)amino]acetyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872584
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9760604
• LogD (pH = 7.4): -2.4529362
• Log P: -2.2364511
• 摩尔折射率: 77.5098 cm^3
• 极化性: 29.338322 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.75
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 6