5-fluoro-N4,N4-dimethyl-N2-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 454971
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1c(c(cnc1NCC(N1CCOCC1)c1ccncc1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCC(c2ccncc2)N2CCOCC2)ncc1F)C
• InChI: InChI=1S/C17H23FN6O/c1-23(2)16-14(18)11-20-17(22-16)21-12-15(13-3-5-19-6-4-13)24-7-9-25-10-8-24/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,21,22)
• InChIKey: KLYADKGZDWPITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-(2-morpholin-4-yl-2-pyridin-4-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.403916
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8302711
• LogD (pH = 7.4): 1.3986154
• Log P: 1.4132148
• 摩尔折射率: 97.0401 cm^3
• 极化性: 35.42633 Å^3
• 极化表面积: 66.41 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: 1
• Log P: 0.55
• LOG S: 0.1
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6