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

• ChemBase编号: 324028
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(N)nc(c1CCC(=O)O)C
• InChI: InChI=1S/C15H19N5O4/c1-8-10(4-6-12(21)22)13(20-15(16)19-8)18-7-9-3-5-11(24-9)14(23)17-2/h3,5H,4,6-7H2,1-2H3,(H,17,23)(H,21,22)(H3,16,18,19,20)
• InChIKey: XZZINIWKHNBZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-methyl-6-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-methyl-6-({[5-(methylcarbamoyl)furan-2-yl]methyl}amino)pyrimidin-5-yl]propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[({5-[(methylamino)carbonyl]-2-furyl}methyl)amino]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9463558
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.1955976
• LogD (pH = 7.4): -2.3053126
• Log P: -2.2040982
• 摩尔折射率: 89.2322 cm^3
• 极化性: 31.744444 Å^3
• 极化表面积: 143.37 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: 6
• 质子供体: 4
• Log P: 0.17
• LOG S: -3.02
• 极化表面积: 143.37 Å^2
• 可自由旋转的化学键: 7