2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 576554
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N5O2/c1-14-21-16(7-8-20)13-18(22-14)23-9-11-24(12-10-23)19(25)15-3-5-17(26-2)6-4-15/h3-6,13H,7-12,20H2,1-2H3
• InChIKey: OGBUHZQMDSKPTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8034328
• LogD (pH = 7.4): -0.5999611
• Log P: 1.5394812
• 摩尔折射率: 102.1944 cm^3
• 极化性: 38.15699 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.05
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5