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

• ChemBase编号: 729219
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(OCC=C)ccc1)C#N
• Canonical SMILES: C=CCOc1cccc(c1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C18H18N4O/c1-2-8-23-13-5-3-4-12(9-13)17-14(10-19)18(20)22-16-6-7-21-11-15(16)17/h2-5,9,21H,1,6-8,11H2,(H2,20,22)
• InChIKey: CQLVSIFXUFVTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.514168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8800261
• LogD (pH = 7.4): 0.45745105
• Log P: 2.2260659
• 摩尔折射率: 91.3785 cm^3
• 极化性: 35.581833 Å^3
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.9
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4