2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid

• ChemBase编号: 657491
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(nc(c(C(=O)NC(C(=O)O)Cc2occc2)cn1)C)N(C)C
• Canonical SMILES: OC(=O)C(NC(=O)c1cnc(nc1C)N(C)C)Cc1ccco1
• InChI: InChI=1S/C15H18N4O4/c1-9-11(8-16-15(17-9)19(2)3)13(20)18-12(14(21)22)7-10-5-4-6-23-10/h4-6,8,12H,7H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: AFGWIXRWAPGWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid
• IUPAC传统名: 2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}-3-(furan-2-yl)propanoic acid
• 别名: N-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-3-(2-furyl)alanine

理论计算性质

JChem

• Acid pKa: 3.5615246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.552181
• LogD (pH = 7.4): -2.836193
• Log P: 0.14368315
• 摩尔折射率: 83.3623 cm^3
• 极化性: 30.58268 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.67
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 6