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

• ChemBase编号: 701794
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C(C)C)N)C#N)c1cc(c(cc1)O)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)Cl)O)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C19H19ClN4O2/c1-10(2)19(26)24-6-5-15-13(9-24)17(12(8-21)18(22)23-15)11-3-4-16(25)14(20)7-11/h3-4,7,10,25H,5-6,9H2,1-2H3,(H2,22,23)
• InChIKey: BUISWCHRCBRXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(2-methylpropanoyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-(2-methylpropanoyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-4-hydroxyphenyl)-6-isobutyryl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.774651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.783067
• LogD (pH = 7.4): 2.1017349
• Log P: 2.806431
• 摩尔折射率: 101.3056 cm^3
• 极化性: 39.205563 Å^3
• 极化表面积: 103.24 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: 2
• Log P: 2.86
• LOG S: -4.03
• 极化表面积: 103.24 Å^2
• 可自由旋转的化学键: 2