3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 531552
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCc1nc(c(s1)C)C
• Canonical SMILES: OC(=O)CCc1c(NCCc2sc(c(n2)C)C)nc(nc1C)N
• InChI: InChI=1S/C15H21N5O2S/c1-8-10(3)23-12(18-8)6-7-17-14-11(4-5-13(21)22)9(2)19-15(16)20-14/h4-7H2,1-3H3,(H,21,22)(H3,16,17,19,20)
• InChIKey: DMHLLSGOULCCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• IUPAC传统名: 3-(2-amino-4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid
• 别名: 3-(2-amino-4-{[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]amino}-6-methylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.6289754
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.49433744
• LogD (pH = 7.4): -0.59106976
• Log P: -0.5004516
• 摩尔折射率: 91.8713 cm^3
• 极化性: 33.189465 Å^3
• 极化表面积: 114.02 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: 3
• Log P: 2.54
• LOG S: -3.51
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 7