3-{2-amino-4-methyl-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 865655
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCC(CC1)c1noc(n1)C)N
• InChI: InChI=1S/C16H22N6O3/c1-9-12(3-4-13(23)24)15(20-16(17)18-9)22-7-5-11(6-8-22)14-19-10(2)25-21-14/h11H,3-8H2,1-2H3,(H,23,24)(H2,17,18,20)
• InChIKey: NFSZCRVXDZCIPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8791692
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.47853824
• LogD (pH = 7.4): -0.60308003
• Log P: -0.48848876
• 摩尔折射率: 94.0883 cm^3
• 极化性: 33.60989 Å^3
• 极化表面积: 131.26 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: 7
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.18
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 5