2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 627172
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: c12c(c(c(nc1CCN(C2)CC)N)C#N)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: CCN1CCc2c(C1)c(c1cc(F)c(c(c1)Cl)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C18H18ClFN4O/c1-3-24-5-4-15-12(9-24)16(11(8-21)18(22)23-15)10-6-13(19)17(25-2)14(20)7-10/h6-7H,3-5,9H2,1-2H3,(H2,22,23)
• InChIKey: BIKNSRUYIKRQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.513641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19289058
• LogD (pH = 7.4): 1.9586687
• Log P: 2.9814186
• 摩尔折射率: 97.2803 cm^3
• 极化性: 37.344666 Å^3
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.72
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3