N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 506321
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ccco1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H18N4O3/c1-13-15(19(25)22-7-8-23-12-20-10-14(23)11-22)4-2-5-16(13)21-18(24)17-6-3-9-26-17/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,24)
• InChIKey: XUBMSQGVASLMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 10.99173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0418426
• LogD (pH = 7.4): 1.4830332
• Log P: 1.5149465
• 摩尔折射率: 98.268 cm^3
• 极化性: 35.642536 Å^3
• 极化表面积: 80.37 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: 0.56
• LOG S: -2.23
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3