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

• ChemBase编号: 669718
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)n(c2c(c1)cc(cc2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(n1C)ccc(c3)C)CNCC2
• InChI: InChI=1S/C19H19N5/c1-11-3-4-16-12(7-11)8-17(24(16)2)18-13(9-20)19(21)23-15-5-6-22-10-14(15)18/h3-4,7-8,22H,5-6,10H2,1-2H3,(H2,21,23)
• InChIKey: DKACQRCMFOTZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.40717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.69403356
• LogD (pH = 7.4): 0.65283877
• Log P: 2.4083478
• 摩尔折射率: 96.6545 cm^3
• 极化性: 38.4027 Å^3
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 0

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.29
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 1