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

• ChemBase编号: 747954
• 分子式: C18H22FN7S
• 平均质量: 387.4775832
• 单一同位素质量: 387.16414296
• SMILES: n1c(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C18H22FN7S/c1-24(2)17-15(19)8-21-18(23-17)26-6-3-4-13(9-26)16-20-5-7-25(16)10-14-11-27-12-22-14/h5,7-8,11-13H,3-4,6,9-10H2,1-2H3
• InChIKey: JCPINCOLUWNFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7508146
• LogD (pH = 7.4): 2.6966796
• Log P: 2.800387
• 摩尔折射率: 105.2886 cm^3
• 极化性: 38.179203 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5