1-(5-propylpyrimidin-4-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]piperidin-4-amine

• ChemBase编号: 709444
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: c1(N2CCC(NC(Cn3ncnc3)C)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)NC(Cn1cncn1)C
• InChI: InChI=1S/C17H27N7/c1-3-4-15-9-18-11-20-17(15)23-7-5-16(6-8-23)22-14(2)10-24-13-19-12-21-24/h9,11-14,16,22H,3-8,10H2,1-2H3
• InChIKey: XGMYSFAFAHRNOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.588694
• LogD (pH = 7.4): -0.61225826
• Log P: 1.75819
• 摩尔折射率: 108.4493 cm^3
• 极化性: 36.09446 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: 0.96
• LOG S: -1.41
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7