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

• ChemBase编号: 617059
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(N3CCOCC3)nccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1cccnc1N1CCOCC1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H20N6O3/c18-15(24)13-10-20-14-11-22(4-5-23(13)14)17(25)12-2-1-3-19-16(12)21-6-8-26-9-7-21/h1-3,10H,4-9,11H2,(H2,18,24)
• InChIKey: XPGSHXBOFMNZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(morpholin-4-yl)pyridine-3-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(morpholin-4-yl)pyridine-3-carbonyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1190503
• LogD (pH = 7.4): -0.9627716
• Log P: -0.96047115
• 摩尔折射率: 95.3675 cm^3
• 极化性: 34.879684 Å^3
• 极化表面积: 106.58 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.7
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 3