2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 845054
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)c(c(nc2c1CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)cc(cc1n1cccn1)C)CNCC2
• InChI: InChI=1S/C20H20N6/c1-12-8-13(2)18(17(9-12)26-7-3-5-24-26)19-14(10-21)20(22)25-16-4-6-23-11-15(16)19/h3,5,7-9,23H,4,6,11H2,1-2H3,(H2,22,25)
• InChIKey: YAAHKRUYLGCAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.47322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33974546
• LogD (pH = 7.4): 1.000907
• Log P: 2.7651486
• 摩尔折射率: 104.1967 cm^3
• 极化性: 40.24087 Å^3
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.56
• 极化表面积: 92.55 Å^2
• 可自由旋转的化学键: 2