2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(propan-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 762958
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(c(c(nc1CCN(C2)C(C)C)N)C#N)c1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)c1c(C#N)c(N)nc2c1CN(CC2)C(C)C
• InChI: InChI=1S/C21H22N4O/c1-14(2)25-10-9-19-18(13-25)20(17(12-22)21(23)24-19)16-7-5-15(6-8-16)4-3-11-26/h5-8,14,26H,9-11,13H2,1-2H3,(H2,23,24)
• InChIKey: VGJQCDNLVOSGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.115536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09668787
• LogD (pH = 7.4): 1.6776569
• Log P: 2.5154123
• 摩尔折射率: 102.6625 cm^3
• 极化性: 40.179432 Å^3
• 极化表面积: 86.17 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: 3.67
• LOG S: -4.12
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4