N-[2-(3-ethylphenoxy)ethyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 576924
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc(n1)C)nccc2)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(c1nc(C)nc2c1cccn2)C
• InChI: InChI=1S/C19H22N4O/c1-4-15-7-5-8-16(13-15)24-12-11-23(3)19-17-9-6-10-20-18(17)21-14(2)22-19/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: PCOKXCZTTNIKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethylphenoxy)ethyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(3-ethylphenoxy)ethyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[2-(3-ethylphenoxy)ethyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4438696
• LogD (pH = 7.4): 4.4439197
• Log P: 4.44392
• 摩尔折射率: 97.7773 cm^3
• 极化性: 36.796524 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.71
• LOG S: -5.48
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6