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

• ChemBase编号: 460938
• 分子式: C20H24FN7
• 平均质量: 381.4498632
• 单一同位素质量: 381.20772202
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C20H24FN7/c1-26(2)19-17(21)13-24-20(25-19)27-10-5-16(6-11-27)18-23-9-12-28(18)14-15-3-7-22-8-4-15/h3-4,7-9,12-13,16H,5-6,10-11,14H2,1-2H3
• InChIKey: ZTQHCWBFROYSAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.41
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.2

JChem

• 摩尔折射率: 108.5995 cm^3
• 极化性: 39.445763 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.333623
• LogD (pH = 7.4): 2.5511491
• Log P: 2.6865423