6-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 701148
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: N1(c2c(CCC1)cccc2)CCNc1cc(ncn1)C1CNCCC1
• Canonical SMILES: C1CCC(CN1)c1ncnc(c1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H27N5/c1-2-8-19-16(5-1)7-4-11-25(19)12-10-22-20-13-18(23-15-24-20)17-6-3-9-21-14-17/h1-2,5,8,13,15,17,21H,3-4,6-7,9-12,14H2,(H,22,23,24)
• InChIKey: MUKFMZDNSJPIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.91762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3354268
• LogD (pH = 7.4): 0.6720671
• Log P: 2.9020486
• 摩尔折射率: 104.5269 cm^3
• 极化性: 38.743874 Å^3
• 极化表面积: 53.08 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: 3.62
• LOG S: -3.75
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5