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

• ChemBase编号: 578513
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)c1c(NCc2ncccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1ccccn1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H19N5O/c25-19(23-9-10-24-14-20-12-16(24)13-23)17-6-1-2-7-18(17)22-11-15-5-3-4-8-21-15/h1-8,12,14,22H,9-11,13H2
• InChIKey: RNGJVIODDLFDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.083055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0784777
• LogD (pH = 7.4): 1.5285239
• Log P: 1.5604442
• 摩尔折射率: 97.4297 cm^3
• 极化性: 36.035202 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: 0.13
• LOG S: -1.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4