7-(2-methyl-1,8-naphthyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 576983
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(nc3c(c1)cccn3)C)CC2)C(=O)N
• Canonical SMILES: O=C(c1cc2cccnc2nc1C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H16N6O2/c1-10-12(7-11-3-2-4-19-16(11)21-10)17(25)22-5-6-23-13(15(18)24)8-20-14(23)9-22/h2-4,7-8H,5-6,9H2,1H3,(H2,18,24)
• InChIKey: SXOZESGGLNCAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methyl-1,8-naphthyridine-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2-methyl-1,8-naphthyridine-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(2-methyl-1,8-naphthyridin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85896695
• LogD (pH = 7.4): -0.8308159
• Log P: -0.8304427
• 摩尔折射率: 91.6365 cm^3
• 极化性: 34.05204 Å^3
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.89
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 2