1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine

• ChemBase编号: 773700
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(CC1)NCCCc1cnccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCCCc1cccnc1
• InChI: InChI=1S/C20H29N5/c1-3-18-14-20(24-16(2)23-18)25-12-8-19(9-13-25)22-11-5-7-17-6-4-10-21-15-17/h4,6,10,14-15,19,22H,3,5,7-9,11-13H2,1-2H3
• InChIKey: ZYXZNSINULYFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[3-(pyridin-3-yl)propyl]piperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-(3-pyridin-3-ylpropyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8774
• LogD (pH = 7.4): 0.20642683
• Log P: 3.0460198
• 摩尔折射率: 103.2753 cm^3
• 极化性: 39.20075 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.82
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7