3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 350177
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCN(CC1)Cc1ccco1)N
• InChI: InChI=1S/C17H23N5O3/c1-12-14(4-5-15(23)24)16(20-17(18)19-12)22-8-6-21(7-9-22)11-13-3-2-10-25-13/h2-3,10H,4-9,11H2,1H3,(H,23,24)(H2,18,19,20)
• InChIKey: QGYOTTHJUMPXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-[4-(2-furylmethyl)piperazin-1-yl]-6-methylpyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7072814
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0954018
• LogD (pH = 7.4): -0.9508496
• Log P: -1.0172938
• 摩尔折射率: 95.6645 cm^3
• 极化性: 35.128044 Å^3
• 极化表面积: 108.72 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: 2
• Log P: 0.91
• LOG S: -2.39
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 6