methyl 4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase编号: 844481
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-11-9-14(16(23)26-4)5-6-15(11)21-17(24)19-7-8-22-13(3)10-12(2)20-18(22)25/h5-6,9-10H,7-8H2,1-4H3,(H2,19,21,24)
• InChIKey: IWJIXYGSDMOXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• IUPAC传统名: methyl 4-({[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]carbamoyl}amino)-3-methylbenzoate
• 别名: methyl 4-[({[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}carbonyl)amino]-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.897342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4818773
• LogD (pH = 7.4): 1.4818763
• Log P: 1.4818776
• 摩尔折射率: 99.863 cm^3
• 极化性: 36.435112 Å^3
• 极化表面积: 100.1 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: 1.65
• LOG S: -3.22
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6