2-(methylsulfanyl)-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 418883
• 分子式: C19H23N7S
• 平均质量: 381.49782
• 单一同位素质量: 381.17356477
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H23N7S/c1-27-19-23-16(20)11-17(24-19)25-9-2-3-15(13-25)18-22-8-10-26(18)12-14-4-6-21-7-5-14/h4-8,10-11,15H,2-3,9,12-13H2,1H3,(H2,20,23,24)
• InChIKey: XEZFZKDELOPFCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(methylsulfanyl)-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-(methylthio)-6-{3-[1-(pyridin-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: 1
• LogD (pH = 5.5): 0.07413372
• LogD (pH = 7.4): 2.4884496
• Log P: 2.9854527
• 摩尔折射率: 111.5733 cm^3
• 极化性: 40.99405 Å^3
• 极化表面积: 85.75 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: 1.9
• LOG S: -2.3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5