4-[4-(4-cyclopropanecarbonylpiperazin-1-yl)-6-methylpyrimidin-2-yl]morpholine

• ChemBase编号: 858630
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1c(nc(cc1N1CCN(C(=O)C2CC2)CC1)C)N1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(n1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C17H25N5O2/c1-13-12-15(19-17(18-13)22-8-10-24-11-9-22)20-4-6-21(7-5-20)16(23)14-2-3-14/h12,14H,2-11H2,1H3
• InChIKey: UGKKOVODXSNNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclopropanecarbonylpiperazin-1-yl)-6-methylpyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-(4-cyclopropanecarbonylpiperazin-1-yl)-6-methylpyrimidin-2-yl]morpholine
• 别名: 4-{4-[4-(cyclopropylcarbonyl)piperazin-1-yl]-6-methylpyrimidin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4010441
• LogD (pH = 7.4): 0.91190845
• Log P: 1.3057466
• 摩尔折射率: 93.2255 cm^3
• 极化性: 34.427597 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.78
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3