2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 538574
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(c2c(c(nc3c2CC(CC3)C)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CC(CC2)C
• InChI: InChI=1S/C16H17N3O2/c1-9-2-4-13-11(6-9)15(12(7-17)16(18)19-13)14-5-3-10(8-20)21-14/h3,5,9,20H,2,4,6,8H2,1H3,(H2,18,19)
• InChIKey: JKMSLPQEFVUNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.746447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8487004
• LogD (pH = 7.4): 1.8504907
• Log P: 1.8505138
• 摩尔折射率: 80.4641 cm^3
• 极化性: 31.00361 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.21
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 2