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

• ChemBase编号: 346460
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c1(c(nc2c(c1c1ccc(C#CCO)cc1)CNCC2)N)C#N
• Canonical SMILES: OCC#Cc1ccc(cc1)c1c(C#N)c(N)nc2c1CNCC2
• InChI: InChI=1S/C18H16N4O/c19-10-14-17(13-5-3-12(4-6-13)2-1-9-23)15-11-21-8-7-16(15)22-18(14)20/h3-6,21,23H,7-9,11H2,(H2,20,22)
• InChIKey: NUTOEUVICMZQCK-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]-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]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxy-1-propyn-1-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.115541
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7485185
• LogD (pH = 7.4): -0.41449073
• Log P: 1.3589815
• 摩尔折射率: 88.2004 cm^3
• 极化性: 34.64315 Å^3
• 极化表面积: 94.96 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: 3
• Log P: 2.12
• LOG S: -2.49
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 3