2-amino-4-[2,4-bis(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 568050
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(c(nc2c1CNCC2)N)C#N)c1c(cc(cc1)OCC=C)OCC=C
• Canonical SMILES: C=CCOc1cc(OCC=C)ccc1c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C21H22N4O2/c1-3-9-26-14-5-6-15(19(11-14)27-10-4-2)20-16(12-22)21(23)25-18-7-8-24-13-17(18)20/h3-6,11,24H,1-2,7-10,13H2,(H2,23,25)
• InChIKey: TYQCHJRHEWBJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2,4-bis(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2,4-bis(prop-2-en-1-yloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[2,4-bis(allyloxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.452522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30321106
• LogD (pH = 7.4): 1.0422024
• Log P: 2.7996445
• 摩尔折射率: 107.0044 cm^3
• 极化性: 41.531773 Å^3
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.65
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 7