methyl 4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase编号: 354037
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-11-9-14(17(23)25-4)5-6-15(11)22-18(24)19-8-7-16-20-12(2)10-13(3)21-16/h5-6,9-10H,7-8H2,1-4H3,(H2,19,22,24)
• InChIKey: ICKNCTKAMIQNLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• IUPAC传统名: methyl 4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• 别名: methyl 4-[({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}carbonyl)amino]-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.9020405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.680903
• LogD (pH = 7.4): 2.6816552
• Log P: 2.6816661
• 摩尔折射率: 96.2309 cm^3
• 极化性: 35.722477 Å^3
• 极化表面积: 93.21 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: 2.94
• LOG S: -4.21
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6