3-[2-amino-4-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 425055
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-3-9-23-12-5-4-8-20(10-12)15-13(6-7-14(21)22)11(2)18-16(17)19-15/h12H,3-10H2,1-2H3,(H,21,22)(H2,17,18,19)
• InChIKey: NUIFZKVORNHPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-methyl-6-(3-propoxypiperidin-1-yl)pyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.962082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.03989563
• LogD (pH = 7.4): -0.16814546
• Log P: -0.049196728
• 摩尔折射率: 90.1382 cm^3
• 极化性: 33.35375 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 7