2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 458661
• 分子式: C19H30FN7
• 平均质量: 375.4868032
• 单一同位素质量: 375.25467222
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C19H30FN7/c1-24(2)9-6-11-26-12-8-21-17(26)15-7-5-10-27(14-15)19-22-13-16(20)18(23-19)25(3)4/h8,12-13,15H,5-7,9-11,14H2,1-4H3
• InChIKey: ILMDCAXPSGLCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}-1-piperidinyl)-5-fluoro-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.064513
• LogD (pH = 7.4): 0.059484664
• Log P: 2.4142532
• 摩尔折射率: 108.8743 cm^3
• 极化性: 39.639244 Å^3
• 极化表面积: 53.32 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: 0
• Log P: 3.34
• LOG S: -3.78
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7