5-fluoro-N-methyl-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 674150
• 分子式: C19H22FN7
• 平均质量: 367.4232832
• 单一同位素质量: 367.19207196
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H22FN7/c1-21-17-16(20)11-24-19(25-17)27-9-4-5-14(12-27)18-23-8-10-26(18)13-15-6-2-3-7-22-15/h2-3,6-8,10-11,14H,4-5,9,12-13H2,1H3,(H,21,24,25)
• InChIKey: KYJHKNXKTIMUMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.694672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1156983
• LogD (pH = 7.4): 2.1829813
• Log P: 2.288656
• 摩尔折射率: 103.6885 cm^3
• 极化性: 37.61363 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.98
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5