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

• ChemBase编号: 776250
• 分子式: C15H12Cl2N4O
• 平均质量: 335.18798
• 单一同位素质量: 334.03881638
• SMILES: c1(c2c(c(ccc2Cl)O)Cl)c(c(nc2c1CNCC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(Cl)ccc(c1Cl)O)CNCC2
• InChI: InChI=1S/C15H12Cl2N4O/c16-9-1-2-11(22)14(17)13(9)12-7(5-18)15(19)21-10-3-4-20-6-8(10)12/h1-2,20,22H,3-4,6H2,(H2,19,21)
• InChIKey: ITJVZALDYOLYEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9478316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11251601
• LogD (pH = 7.4): 1.3676742
• Log P: 1.4416455
• 摩尔折射率: 87.3431 cm^3
• 极化性: 33.978455 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.55
• LOG S: -2.5
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 1