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

• ChemBase编号: 314407
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ncccc1)N)C#N)c1cc(cc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)cc(c1)C)CN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H21N5O/c1-14-9-15(2)11-16(10-14)21-17(12-24)22(25)27-19-6-8-28(13-18(19)21)23(29)20-5-3-4-7-26-20/h3-5,7,9-11H,6,8,13H2,1-2H3,(H2,25,27)
• InChIKey: QISKYYVMOUWEHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.256374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3106792
• LogD (pH = 7.4): 3.3116128
• Log P: 3.3116248
• 摩尔折射率: 113.5425 cm^3
• 极化性: 43.21532 Å^3
• 极化表面积: 95.9 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.8
• 极化表面积: 95.9 Å^2
• 可自由旋转的化学键: 2