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

• ChemBase编号: 682317
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC(=O)OCC)C(C)C)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1cc(nc(c1C#N)N)C(C)C
• InChI: InChI=1S/C17H20N6O2/c1-4-25-15(24)9-22-17-20-7-11(8-21-17)12-5-14(10(2)3)23-16(19)13(12)6-18/h5,7-8,10H,4,9H2,1-3H3,(H2,19,23)(H,20,21,22)
• InChIKey: VDUCEQGSBLLKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.195797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6047728
• LogD (pH = 7.4): 1.6080164
• Log P: 1.608058
• 摩尔折射率: 95.9721 cm^3
• 极化性: 36.283176 Å^3
• 极化表面积: 126.81 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: 2
• Log P: 2.8
• LOG S: -4.34
• 极化表面积: 126.81 Å^2
• 可自由旋转的化学键: 7