1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase编号: 538638
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCn1ncnc1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCn1cncn1)C
• InChI: InChI=1S/C17H27N7/c1-3-15-11-20-14(2)22-17(15)23-9-5-16(6-10-23)19-7-4-8-24-13-18-12-21-24/h11-13,16,19H,3-10H2,1-2H3
• InChIKey: LJHZJVHTLCMUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.618141
• LogD (pH = 7.4): -1.4920022
• Log P: 1.3843815
• 摩尔折射率: 108.9193 cm^3
• 极化性: 36.01841 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.09
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7