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

• ChemBase编号: 434300
• 分子式: C15H13ClN4O
• 平均质量: 300.74292
• 单一同位素质量: 300.07778874
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)O)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)Cl)O)CNCC2
• InChI: InChI=1S/C15H13ClN4O/c16-11-5-8(1-2-13(11)21)14-9(6-17)15(18)20-12-3-4-19-7-10(12)14/h1-2,5,19,21H,3-4,7H2,(H2,18,20)
• InChIKey: RTJYJMCZSMJSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.772797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.35587075
• LogD (pH = 7.4): 0.7922988
• Log P: 0.8404595
• 摩尔折射率: 82.5383 cm^3
• 极化性: 32.076015 Å^3
• 极化表面积: 94.96 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: 3
• Log P: 1.77
• LOG S: -1.58
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 1