N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyrazine-2-carboxamide

• ChemBase编号: 645371
• 分子式: C12H10N6O
• 平均质量: 254.2474
• 单一同位素质量: 254.09160897
• SMILES: n12c(ncc1CNC(=O)c1nccnc1)cncc2
• Canonical SMILES: O=C(c1cnccn1)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C12H10N6O/c19-12(10-7-13-1-2-15-10)17-6-9-5-16-11-8-14-3-4-18(9)11/h1-5,7-8H,6H2,(H,17,19)
• InChIKey: YOOUYWFIYCFOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}pyrazine-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.510512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7906649
• LogD (pH = 7.4): -1.7888504
• Log P: -1.788827
• 摩尔折射率: 67.5589 cm^3
• 极化性: 24.930845 Å^3
• 极化表面积: 85.07 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: -0.87
• LOG S: -1.62
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3