7-[2-(morpholin-4-yl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 380997
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(N3CCOCC3)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H21N5O3/c19-17(24)15-11-20-16-12-22(5-6-23(15)16)18(25)13-3-1-2-4-14(13)21-7-9-26-10-8-21/h1-4,11H,5-10,12H2,(H2,19,24)
• InChIKey: WOACTBQUQLXZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(morpholin-4-yl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(morpholin-4-yl)benzoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2-morpholin-4-ylbenzoyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36577737
• LogD (pH = 7.4): -0.3376294
• Log P: -0.33725625
• 摩尔折射率: 97.2109 cm^3
• 极化性: 35.734135 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.12
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3