ethyl 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]acetate

• ChemBase编号: 418782
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C13H19N3O2/c1-3-18-12(17)8-14-13-15-9(2)7-11(16-13)10-5-4-6-10/h7,10H,3-6,8H2,1-2H3,(H,14,15,16)
• InChIKey: YVJVCEDOQMTLFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]acetate
• IUPAC传统名: ethyl 2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]acetate
• 别名: ethyl N-(4-cyclobutyl-6-methylpyrimidin-2-yl)glycinate

理论计算性质

JChem

• Acid pKa: 16.545677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6690092
• LogD (pH = 7.4): 1.6690891
• Log P: 1.6690902
• 摩尔折射率: 69.6476 cm^3
• 极化性: 26.144773 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6