2-(4-{[(dimethylcarbamoyl)(phenyl)methyl]amino}pyrimidin-5-yl)acetic acid

• ChemBase编号: 473065
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C(=O)(C(Nc1c(CC(=O)O)cncn1)c1ccccc1)N(C)C
• Canonical SMILES: OC(=O)Cc1cncnc1NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-20(2)16(23)14(11-6-4-3-5-7-11)19-15-12(8-13(21)22)9-17-10-18-15/h3-7,9-10,14H,8H2,1-2H3,(H,21,22)(H,17,18,19)
• InChIKey: IPIBEUXXUFZXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(dimethylcarbamoyl)(phenyl)methyl]amino}pyrimidin-5-yl)acetic acid
• IUPAC传统名: (4-{[(dimethylcarbamoyl)(phenyl)methyl]amino}pyrimidin-5-yl)acetic acid
• 别名: (4-{[2-(dimethylamino)-2-oxo-1-phenylethyl]amino}pyrimidin-5-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7425802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86176765
• LogD (pH = 7.4): -2.3650334
• Log P: -0.45170867
• 摩尔折射率: 86.5953 cm^3
• 极化性: 32.06554 Å^3
• 极化表面积: 95.42 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: 0.24
• LOG S: -2.95
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6