3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 790375
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCN(C(=O)C1)C1CCCC1)N
• InChI: InChI=1S/C17H25N5O3/c1-11-13(6-7-15(24)25)16(20-17(18)19-11)21-8-9-22(14(23)10-21)12-4-2-3-5-12/h12H,2-10H2,1H3,(H,24,25)(H2,18,19,20)
• InChIKey: DVTLLMYZGTZNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-(4-cyclopentyl-3-oxopiperazin-1-yl)-6-methylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8234766
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0398433
• LogD (pH = 7.4): -1.1830804
• Log P: -1.0483844
• 摩尔折射率: 94.7553 cm^3
• 极化性: 35.014122 Å^3
• 极化表面积: 112.65 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: 2
• Log P: 0.44
• LOG S: -3.14
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 5