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

• ChemBase编号: 708082
• 分子式: C19H23N7S
• 平均质量: 381.49782
• 单一同位素质量: 381.17356477
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N7S/c1-27-19-23-16(20)11-17(24-19)25-8-4-15(5-9-25)18-22-7-10-26(18)13-14-3-2-6-21-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H2,20,23,24)
• InChIKey: ZRNVJTXIOBBCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(methylsulfanyl)-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-(methylthio)-6-{4-[1-(pyridin-3-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): -0.011338553
• LogD (pH = 7.4): 2.3073356
• Log P: 2.8295453
• 摩尔折射率: 111.7273 cm^3
• 极化性: 40.996067 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: 1.87
• LOG S: -2.28
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5