2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 392527
• 分子式: C18H16N8O
• 平均质量: 360.37264
• 单一同位素质量: 360.14470717
• SMILES: c12c(c3cn(nc3)C)c(c(nc1CCN(C(=O)c1nccnc1)C2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C)CN(CC2)C(=O)c1nccnc1
• InChI: InChI=1S/C18H16N8O/c1-25-9-11(7-23-25)16-12(6-19)17(20)24-14-2-5-26(10-13(14)16)18(27)15-8-21-3-4-22-15/h3-4,7-9H,2,5,10H2,1H3,(H2,20,24)
• InChIKey: MQGGEMYEMPFYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1-methylpyrazol-4-yl)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.48
• LOG S: -2.99
• 极化表面积: 126.61 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.5052824
• LogD (pH = 7.4): -0.5050337
• Log P: -0.5050305
• 摩尔折射率: 110.2066 cm^3
• 极化性: 37.373524 Å^3
• 极化表面积: 126.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.14874
• 质子受体: 7
• 质子供体: 1