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

• ChemBase编号: 460677
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c2cc(c(c(c2)CC=C)OCC)OC)c2c(nc1N)CCNC2)C#N
• Canonical SMILES: C=CCc1cc(cc(c1OCC)OC)c1c2CNCCc2nc(c1C#N)N
• InChI: InChI=1S/C21H24N4O2/c1-4-6-13-9-14(10-18(26-3)20(13)27-5-2)19-15(11-22)21(23)25-17-7-8-24-12-16(17)19/h4,9-10,24H,1,5-8,12H2,2-3H3,(H2,23,25)
• InChIKey: OZAQVSHTCUHNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.521837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31452215
• LogD (pH = 7.4): 1.0206223
• Log P: 2.7925234
• 摩尔折射率: 107.7149 cm^3
• 极化性: 41.764977 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: 3.05
• LOG S: -3.72
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 6