methyl 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 562640
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: n1c(nc(cc1N1CC(=O)N(CC(=O)OC)CC1)CC)N1CCOCC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C17H25N5O4/c1-3-13-10-14(19-17(18-13)20-6-8-26-9-7-20)21-4-5-22(15(23)11-21)12-16(24)25-2/h10H,3-9,11-12H2,1-2H3
• InChIKey: LXJUNGPVNSDGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-oxopiperazin-1-yl}acetate
• 别名: methyl [4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 18.408245
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8700325
• LogD (pH = 7.4): 0.4541469
• Log P: 0.72321755
• 摩尔折射率: 96.7168 cm^3
• 极化性: 35.99239 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.28
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6