2-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-1-(3-fluorophenyl)ethan-1-ol

• ChemBase编号: 734998
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: n1c(nc(cc1N1CCC(NCC(c2cc(F)ccc2)O)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C21H30FN5O/c1-4-17-13-20(25-21(24-17)26(2)3)27-10-8-18(9-11-27)23-14-19(28)15-6-5-7-16(22)12-15/h5-7,12-13,18-19,23,28H,4,8-11,14H2,1-3H3
• InChIKey: MNNZJQBRXPNLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-1-(3-fluorophenyl)ethan-1-ol
• IUPAC传统名: 2-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-1-(3-fluorophenyl)ethanol
• 别名: 2-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)-1-(3-fluorophenyl)ethanol

理论计算性质

JChem

• Acid pKa: 13.996096
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6018723
• LogD (pH = 7.4): 0.874805
• Log P: 3.251571
• 摩尔折射率: 112.0053 cm^3
• 极化性: 41.657185 Å^3
• 极化表面积: 64.52 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: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.96
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7