2,6-diamino-4-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 824172
• 分子式: C13H16N4
• 平均质量: 228.29294
• 单一同位素质量: 228.13749653
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)C1CC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CC1)CC(CC2)N
• InChI: InChI=1S/C13H16N4/c14-6-10-12(7-1-2-7)9-5-8(15)3-4-11(9)17-13(10)16/h7-8H,1-5,15H2,(H2,16,17)
• InChIKey: BEKOTGNHGCWUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-cyclopropyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0295668
• LogD (pH = 7.4): -1.4866769
• Log P: 0.99105424
• 摩尔折射率: 67.4106 cm^3
• 极化性: 25.126032 Å^3
• 极化表面积: 88.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.13
• 极化表面积: 88.72 Å^2
• 可自由旋转的化学键: 1