1-{4-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 603788
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(nc(nc(c1)C)CC)N1CCN(C2CCN(C(=O)C(C)C)CC2)CC1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCN(CC1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H33N5O/c1-5-18-21-16(4)14-19(22-18)24-12-10-23(11-13-24)17-6-8-25(9-7-17)20(26)15(2)3/h14-15,17H,5-13H2,1-4H3
• InChIKey: NDCUVWBSCSVDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 2-ethyl-4-[4-(1-isobutyrylpiperidin-4-yl)piperazin-1-yl]-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67995495
• LogD (pH = 7.4): 1.9756143
• Log P: 2.593413
• 摩尔折射率: 106.281 cm^3
• 极化性: 40.261154 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4