ethyl 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 549839
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(nc(cc1N1CCN(C(=O)OCC)CC1)N)N(CC)CC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(N)nc(n1)N(CC)CC
• InChI: InChI=1S/C15H26N6O2/c1-4-19(5-2)14-17-12(16)11-13(18-14)20-7-9-21(10-8-20)15(22)23-6-3/h11H,4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: UASNZMSWOUJMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8486707
• LogD (pH = 7.4): 1.9768038
• Log P: 2.0683272
• 摩尔折射率: 93.0436 cm^3
• 极化性: 33.42289 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6