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

• ChemBase编号: 444443
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(c2c3c(nc(c2C#N)N)C(CN(C3)C)C)c[nH]c2c1ccc(c2)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c3c1ccc(c3)C)CN(CC2C)C
• InChI: InChI=1S/C20H21N5/c1-11-4-5-13-15(8-23-17(13)6-11)18-14(7-21)20(22)24-19-12(2)9-25(3)10-16(18)19/h4-6,8,12,23H,9-10H2,1-3H3,(H2,22,24)
• InChIKey: ASBGZZRLGLRGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.25117782
• LogD (pH = 7.4): 1.9867836
• Log P: 3.1907048
• 摩尔折射率: 101.7495 cm^3
• 极化性: 40.342724 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.91
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 1