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

• ChemBase编号: 639009
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1ccncc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1ccncc1
• InChI: InChI=1S/C14H15N5O2/c15-14(21)11-8-17-12-9-18(5-6-19(11)12)13(20)7-10-1-3-16-4-2-10/h1-4,8H,5-7,9H2,(H2,15,21)
• InChIKey: KTYCHNSHXLEYQH-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.6061677
• LogD (pH = 7.4): -1.4663643
• Log P: -1.4643067
• 摩尔折射率: 75.6023 cm^3
• 极化性: 28.41347 Å^3
• 极化表面积: 94.11 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: -0.04
• LOG S: -1.25
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3