1-(6-methyl-2-propylpyrimidin-4-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine

• ChemBase编号: 817401
• 分子式: C20H33N7
• 平均质量: 371.52292
• 单一同位素质量: 371.27974409
• SMILES: c1(n(cnn1)C(C)C)C(NC1CCN(c2nc(nc(c2)C)CCC)CC1)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NC(c1nncn1C(C)C)C
• InChI: InChI=1S/C20H33N7/c1-6-7-18-22-15(4)12-19(24-18)26-10-8-17(9-11-26)23-16(5)20-25-21-13-27(20)14(2)3/h12-14,16-17,23H,6-11H2,1-5H3
• InChIKey: PLFRXRNDVXZIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• IUPAC传统名: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.78
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.1591234
• LogD (pH = 7.4): 1.7545443
• Log P: 2.4247649
• 摩尔折射率: 111.7332 cm^3
• 极化性: 41.544544 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
• 质子受体: 6