7-[2-(quinazolin-4-yloxy)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 494949
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c1(n2c(nc1)CN(C(=O)COc1c3c(ncn1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)COc1ncnc2c1cccc2
• InChI: InChI=1S/C17H16N6O3/c18-16(25)13-7-19-14-8-22(5-6-23(13)14)15(24)9-26-17-11-3-1-2-4-12(11)20-10-21-17/h1-4,7,10H,5-6,8-9H2,(H2,18,25)
• InChIKey: QHDGNKNPDZBPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54670113
• LogD (pH = 7.4): -0.5181743
• Log P: -0.5177963
• 摩尔折射率: 92.0554 cm^3
• 极化性: 35.699806 Å^3
• 极化表面积: 116.23 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4