2-amino-4-(4-hydroxy-3-methylphenyl)-6-(pyridine-4-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 365297
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccncc1)N)C#N)c1cc(c(cc1)O)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C)O)CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H19N5O2/c1-13-10-15(2-3-19(13)28)20-16(11-23)21(24)26-18-6-9-27(12-17(18)20)22(29)14-4-7-25-8-5-14/h2-5,7-8,10,28H,6,9,12H2,1H3,(H2,24,26)
• InChIKey: VCUQUSGKSWKKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-(pyridine-4-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-(pyridine-4-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-isonicotinoyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.143141
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1046927
• LogD (pH = 7.4): 2.1010065
• Log P: 2.1087875
• 摩尔折射率: 110.8542 cm^3
• 极化性: 42.03632 Å^3
• 极化表面积: 116.13 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 116.13 Å^2
• 可自由旋转的化学键: 2