2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 671348
• 分子式: C14H13ClN4S
• 平均质量: 304.79782
• 单一同位素质量: 304.05494512
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)sc(cc1)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)Cl)CC(CC2)N
• InChI: InChI=1S/C14H13ClN4S/c15-12-4-3-11(20-12)13-8-5-7(17)1-2-10(8)19-14(18)9(13)6-16/h3-4,7H,1-2,5,17H2,(H2,18,19)
• InChIKey: YNVKJHRQXKCVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(5-chloro-2-thienyl)-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): -0.61327463
• LogD (pH = 7.4): -0.034760606
• Log P: 2.404185
• 摩尔折射率: 81.0128 cm^3
• 极化性: 31.942888 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: 3.15
• LOG S: -3.37
• 极化表面积: 88.72 Å^2
• 可自由旋转的化学键: 1