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

• ChemBase编号: 621894
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c12c(c(c(nc1CCN(C2)CCC)N)C#N)c1ccc(N(C)C)cc1
• Canonical SMILES: CCCN1CCc2c(C1)c(c1ccc(cc1)N(C)C)c(c(n2)N)C#N
• InChI: InChI=1S/C20H25N5/c1-4-10-25-11-9-18-17(13-25)19(16(12-21)20(22)23-18)14-5-7-15(8-6-14)24(2)3/h5-8H,4,9-11,13H2,1-3H3,(H2,22,23)
• InChIKey: HJAHSMYCTSPPPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.542652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21141693
• LogD (pH = 7.4): 2.016041
• Log P: 3.0229094
• 摩尔折射率: 104.7485 cm^3
• 极化性: 39.98295 Å^3
• 极化表面积: 69.18 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: 3
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.19
• 极化表面积: 69.18 Å^2
• 可自由旋转的化学键: 4