2-{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 369038
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(nc2c(cc1C#N)CCCC2)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: N#Cc1cc2CCCCc2nc1NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H22N6/c20-12-15-11-14-5-1-2-7-17(14)24-18(15)23-16-6-3-10-25(13-16)19-21-8-4-9-22-19/h4,8-9,11,16H,1-3,5-7,10,13H2,(H,23,24)
• InChIKey: HHSFXHOFOXNYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{[1-(pyrimidin-2-yl)piperidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-{[1-(2-pyrimidinyl)-3-piperidinyl]amino}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

理论计算性质

JChem

• Acid pKa: 17.841143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1250384
• LogD (pH = 7.4): 3.1355453
• Log P: 3.1356804
• 摩尔折射率: 99.5275 cm^3
• 极化性: 36.309044 Å^3
• 极化表面积: 77.73 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: 1
• Log P: 4.03
• LOG S: -5.34
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 3