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

• ChemBase编号: 727707
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(c2c(nc1N)CCNC2)c1cc(c(cc1)OC)CC=C)C#N
• Canonical SMILES: C=CCc1cc(ccc1OC)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C19H20N4O/c1-3-4-12-9-13(5-6-17(12)24-2)18-14(10-20)19(21)23-16-7-8-22-11-15(16)18/h3,5-6,9,22H,1,4,7-8,11H2,2H3,(H2,21,23)
• InChIKey: RSXQOBDQDAIIDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5145589
• LogD (pH = 7.4): 0.8183808
• Log P: 2.5933867
• 摩尔折射率: 96.5031 cm^3
• 极化性: 37.422092 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: 2.85
• LOG S: -3.23
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 4