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

• ChemBase编号: 631309
• 分子式: C18H28FN7
• 平均质量: 361.4602232
• 单一同位素质量: 361.23902215
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H28FN7/c1-20-16-15(19)13-22-18(23-16)26-10-5-14(6-11-26)17-21-7-12-25(17)9-4-8-24(2)3/h7,12-14H,4-6,8-11H2,1-3H3,(H,20,22,23)
• InChIKey: NEBOHYNRBDOGAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.695784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9090564
• LogD (pH = 7.4): -0.75773686
• Log P: 1.6230801
• 摩尔折射率: 104.7935 cm^3
• 极化性: 37.804775 Å^3
• 极化表面积: 62.11 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: 1
• Log P: 2.85
• LOG S: -3.26
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7