methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate

• ChemBase编号: 740825
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: C(=O)(c1cc(C(=O)OC)ccc1)NCc1ncncc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C14H13N3O3/c1-20-14(19)11-4-2-3-10(7-11)13(18)16-8-12-5-6-15-9-17-12/h2-7,9H,8H2,1H3,(H,16,18)
• InChIKey: FRHXTUDXMHEWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[(pyrimidin-4-ylmethyl)carbamoyl]benzoate
• 别名: methyl 3-{[(4-pyrimidinylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.055633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9334507
• LogD (pH = 7.4): 0.9334734
• Log P: 0.93347377
• 摩尔折射率: 72.8131 cm^3
• 极化性: 27.258255 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -3.25
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 4