1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 524486
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCC1=CCCCC1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H26N4O/c22-15-8-12-21(13-9-15)16-7-11-19-17(20-16)18-10-6-14-4-2-1-3-5-14/h4,7,11,15,22H,1-3,5-6,8-10,12-13H2,(H,18,19,20)
• InChIKey: FYJLOYWMKBNTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]pyrimidin-4-yl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.101414
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0490623
• LogD (pH = 7.4): 2.122848
• Log P: 2.2971792
• 摩尔折射率: 92.6015 cm^3
• 极化性: 33.673073 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.14
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5