4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxypyridine

• ChemBase编号: 565325
• 分子式: C13H14N4O2
• 平均质量: 258.27586
• 单一同位素质量: 258.11167571
• SMILES: N1(C(=O)c2cc(ncc2)OC)Cc2n(cnc2)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H14N4O2/c1-19-12-6-10(2-3-15-12)13(18)16-4-5-17-9-14-7-11(17)8-16/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: LFTJGAMKOGCGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxypyridine
• IUPAC传统名: 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxypyridine
• 别名: 7-(2-methoxyisonicotinoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40461963
• LogD (pH = 7.4): 0.03669952
• Log P: 0.06850742
• 摩尔折射率: 69.9222 cm^3
• 极化性: 26.023252 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.04
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2