3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-methylpyridin-2-amine

• ChemBase编号: 549778
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C13H15N5O/c1-14-12-11(3-2-4-16-12)13(19)17-5-6-18-9-15-7-10(18)8-17/h2-4,7,9H,5-6,8H2,1H3,(H,14,16)
• InChIKey: OZXNYUVKQHINMG-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}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-N-methylpyridin-2-amine
• 别名: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.853739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34023356
• LogD (pH = 7.4): 0.3135626
• Log P: 0.34895682
• 摩尔折射率: 73.6528 cm^3
• 极化性: 26.468798 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2