ethyl 2-{[5-(2-amino-3-cyano-6-cyclopropylpyridin-4-yl)pyrimidin-2-yl](methyl)amino}acetate

• ChemBase编号: 568867
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(nc(cc1c1cnc(nc1)N(CC(=O)OCC)C)C1CC1)N)C#N
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)c1cc(nc(c1C#N)N)C1CC1)C
• InChI: InChI=1S/C18H20N6O2/c1-3-26-16(25)10-24(2)18-21-8-12(9-22-18)13-6-15(11-4-5-11)23-17(20)14(13)7-19/h6,8-9,11H,3-5,10H2,1-2H3,(H2,20,23)
• InChIKey: YUZJCRFXNUNHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[5-(2-amino-3-cyano-6-cyclopropylpyridin-4-yl)pyrimidin-2-yl](methyl)amino}acetate
• IUPAC传统名: ethyl 2-{[5-(2-amino-3-cyano-6-cyclopropylpyridin-4-yl)pyrimidin-2-yl](methyl)amino}acetate
• 别名: ethyl [[5-(2-amino-3-cyano-6-cyclopropylpyridin-4-yl)pyrimidin-2-yl](methyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 19.461525
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7768717
• LogD (pH = 7.4): 1.7795633
• Log P: 1.7795978
• 摩尔折射率: 98.4047 cm^3
• 极化性: 37.397175 Å^3
• 极化表面积: 118.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.08
• 极化表面积: 118.02 Å^2
• 可自由旋转的化学键: 7