3-(2-amino-4-{[(4,6-dimethylpyridin-2-yl)methyl](methyl)amino}-6-methylpyrimidin-5-yl)propanoic acid

• ChemBase编号: 674378
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N(Cc1cc(C)cc(n1)C)C)N
• InChI: InChI=1S/C17H23N5O2/c1-10-7-11(2)19-13(8-10)9-22(4)16-14(5-6-15(23)24)12(3)20-17(18)21-16/h7-8H,5-6,9H2,1-4H3,(H,23,24)(H2,18,20,21)
• InChIKey: RCJGGOXQRXCSGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7580519
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4461765
• LogD (pH = 7.4): -0.24064982
• Log P: -0.18097538
• 摩尔折射率: 94.1771 cm^3
• 极化性: 34.537014 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -1.8
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 6