2-amino-4-(1H-indol-5-yl)-6-propyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 504653
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c12c(c(c(nc1CCN(C2)CCC)N)C#N)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCCN1CCc2c(C1)c(c1ccc3c(c1)cc[nH]3)c(c(n2)N)C#N
• InChI: InChI=1S/C20H21N5/c1-2-8-25-9-6-18-16(12-25)19(15(11-21)20(22)24-18)14-3-4-17-13(10-14)5-7-23-17/h3-5,7,10,23H,2,6,8-9,12H2,1H3,(H2,22,24)
• InChIKey: BGRSQDDPLLDXCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.203796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23918065
• LogD (pH = 7.4): 2.0065913
• Log P: 3.0136275
• 摩尔折射率: 101.4064 cm^3
• 极化性: 40.42267 Å^3
• 极化表面积: 81.73 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: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.01
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3