3-(2-amino-4-methyl-6-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid

• ChemBase编号: 508775
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCc1sc(cc1)C
• Canonical SMILES: OC(=O)CCc1c(NCCc2ccc(s2)C)nc(nc1C)N
• InChI: InChI=1S/C15H20N4O2S/c1-9-3-4-11(22-9)7-8-17-14-12(5-6-13(20)21)10(2)18-15(16)19-14/h3-4H,5-8H2,1-2H3,(H,20,21)(H3,16,17,18,19)
• InChIKey: JHVYWICHTHKTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-methyl-6-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-methyl-6-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-methyl-6-{[2-(5-methyl-2-thienyl)ethyl]amino}pyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.6473584
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.64147925
• LogD (pH = 7.4): 0.51985085
• Log P: 0.618926
• 摩尔折射率: 89.8003 cm^3
• 极化性: 32.277275 Å^3
• 极化表面积: 101.13 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: 4
• 质子供体: 3
• Log P: 2.97
• LOG S: -3.63
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 7