2-amino-6-cyclopentyl-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 425283
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(c(c(nc1CCN(C2)C1CCCC1)N)C#N)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)c1c(C#N)c(N)nc2c1CN(CC2)C1CCCC1
• InChI: InChI=1S/C22H26N4O2/c23-13-18-21(15-5-7-17(8-6-15)28-12-11-27)19-14-26(16-3-1-2-4-16)10-9-20(19)25-22(18)24/h5-8,16,27H,1-4,9-12,14H2,(H2,24,25)
• InChIKey: IGIQVXZFFHRVNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopentyl-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopentyl-4-[4-(2-hydroxyethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-cyclopentyl-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.102157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07065371
• LogD (pH = 7.4): 1.8357962
• Log P: 2.5424638
• 摩尔折射率: 110.216 cm^3
• 极化性: 43.056137 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.79
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5