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

• ChemBase编号: 752704
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)C)C)CNCC2
• InChI: InChI=1S/C17H18N4/c1-10-3-4-12(7-11(10)2)16-13(8-18)17(19)21-15-5-6-20-9-14(15)16/h3-4,7,20H,5-6,9H2,1-2H3,(H2,19,21)
• InChIKey: PCCIKTFOXMMAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.529463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42834705
• LogD (pH = 7.4): 0.90524864
• Log P: 2.67933
• 摩尔折射率: 85.835 cm^3
• 极化性: 33.169037 Å^3
• 极化表面积: 74.73 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.0
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 1