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

• ChemBase编号: 612030
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1onc(n1)c1ccccc1)C)N
• InChI: InChI=1S/C18H20N6O3/c1-11-13(8-9-15(25)26)17(22-18(19)20-11)24(2)10-14-21-16(23-27-14)12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,25,26)(H2,19,20,22)
• InChIKey: XCKZVXOMIOKIGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -0.15892257
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.84828645
• LogD (pH = 7.4): 0.70410806
• Log P: 0.83218217
• 摩尔折射率: 112.5777 cm^3
• 极化性: 37.320942 Å^3
• 极化表面积: 131.26 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: 7
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.03
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 7