5-fluoro-N,N-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 849441
• 分子式: C17H28FN5O
• 平均质量: 337.4355232
• 单一同位素质量: 337.22778876
• SMILES: n1c(N2CCC(C(N3CCOCC3)C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H28FN5O/c1-13(22-8-10-24-11-9-22)14-4-6-23(7-5-14)17-19-12-15(18)16(20-17)21(2)3/h12-14H,4-11H2,1-3H3
• InChIKey: IXOGXQNRADVONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45212907
• LogD (pH = 7.4): 1.4191923
• Log P: 2.3672502
• 摩尔折射率: 95.8178 cm^3
• 极化性: 35.207172 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.5
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4