2,6-diamino-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 432765
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(n(cnn1)C)Sc1oc(c2c(c(nc3c2CC(N)CC3)N)C#N)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)Sc1nncn1C)CC(CC2)N
• InChI: InChI=1S/C17H17N7OS/c1-24-8-21-23-17(24)26-14-5-4-13(25-14)15-10-6-9(19)2-3-12(10)22-16(20)11(15)7-18/h4-5,8-9H,2-3,6,19H2,1H3,(H2,20,22)
• InChIKey: CDENKSMHSXBXBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.968056
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9924842
• LogD (pH = 7.4): -1.4006138
• Log P: 1.0242878
• 摩尔折射率: 102.0275 cm^3
• 极化性: 38.6029 Å^3
• 极化表面积: 132.57 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: 6
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.07
• 极化表面积: 132.57 Å^2
• 可自由旋转的化学键: 3