2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 713388
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: c1(c2nc(c(c(c3oc(c4n[nH]cc4)cc3)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)c1n[nH]cc1)C)c1cnn(c1)C
• InChI: InChI=1S/C18H15N7O/c1-10-16(15-4-3-14(26-15)13-5-6-21-24-13)12(7-19)18(20)23-17(10)11-8-22-25(2)9-11/h3-6,8-9H,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: SPXGIEKHXXEDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-5-methyl-6-(1-methylpyrazol-4-yl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)-4-[5-(1H-pyrazol-3-yl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.312737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3162148
• LogD (pH = 7.4): 2.3162897
• Log P: 2.316291
• 摩尔折射率: 109.2016 cm^3
• 极化性: 39.313686 Å^3
• 极化表面积: 122.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 122.34 Å^2