3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid

• ChemBase编号: 506979
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCc1c(NCCNC(=O)c2ccc(cc2)F)nc(nc1C)N
• InChI: InChI=1S/C17H20FN5O3/c1-10-13(6-7-14(24)25)15(23-17(19)22-10)20-8-9-21-16(26)11-2-4-12(18)5-3-11/h2-5H,6-9H2,1H3,(H,21,26)(H,24,25)(H3,19,20,22,23)
• InChIKey: YCPGDWIJDJWQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-amino-4-({2-[(4-fluorophenyl)formamido]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid
• 别名: 3-[2-amino-4-({2-[(4-fluorobenzoyl)amino]ethyl}amino)-6-methylpyrimidin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0094943
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.9543283
• LogD (pH = 7.4): -1.0561376
• Log P: -0.96328753
• 摩尔折射率: 96.6566 cm^3
• 极化性: 34.520557 Å^3
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 2.11
• LOG S: -3.04
• 极化表面积: 130.23 Å^2
• 可自由旋转的化学键: 8