3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-N-(pyridin-2-ylmethyl)aniline

• ChemBase编号: 365834
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)c2c(c(NCc3ncccc3)ccc2)C)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H21N5O/c1-15-18(20(26)24-9-10-25-14-21-12-17(25)13-24)6-4-7-19(15)23-11-16-5-2-3-8-22-16/h2-8,12,14,23H,9-11,13H2,1H3
• InChIKey: KNQJRNIWFQRHKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.737272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9349743
• LogD (pH = 7.4): 1.3918555
• Log P: 1.4238657
• 摩尔折射率: 102.4709 cm^3
• 极化性: 37.799026 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4