2-(4-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 456888
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H27N7O2/c1-2-15-12-26(7-6-20-15)18(27)16-14-28-17(23-16)13-24-8-10-25(11-9-24)19-21-4-3-5-22-19/h3-5,14-15,20H,2,6-13H2,1H3
• InChIKey: XUEYQMLFWJJHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[4-(3-ethylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-[4-({4-[(3-ethylpiperazin-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1200569
• LogD (pH = 7.4): -0.2182381
• Log P: 0.5102277
• 摩尔折射率: 105.994 cm^3
• 极化性: 39.98306 Å^3
• 极化表面积: 90.63 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: 7
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.06
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 5