2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 690546
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C17H16N4OS/c18-8-13-16(15-6-10(9-23-15)2-1-5-22)12-7-11(19)3-4-14(12)21-17(13)20/h6,9,11,22H,3-5,7,19H2,(H2,20,21)
• InChIKey: XVHAHAYYEWHZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.090491
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6767982
• LogD (pH = 7.4): -1.0979398
• Log P: 1.3406386
• 摩尔折射率: 89.4959 cm^3
• 极化性: 35.053047 Å^3
• 极化表面积: 108.95 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: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.91
• 极化表面积: 108.95 Å^2
• 可自由旋转的化学键: 3