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

• ChemBase编号: 431994
• 分子式: C19H23N7S
• 平均质量: 381.49782
• 单一同位素质量: 381.17356477
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ncccc3)CC2)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C19H23N7S/c1-27-19-23-16(20)12-17(24-19)25-9-5-14(6-10-25)18-22-8-11-26(18)13-15-4-2-3-7-21-15/h2-4,7-8,11-12,14H,5-6,9-10,13H2,1H3,(H2,20,23,24)
• InChIKey: UWCRWTJOOYDBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(methylsulfanyl)-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-(methylthio)-6-{4-[1-(pyridin-2-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): 0.14121576
• LogD (pH = 7.4): 2.3927221
• Log P: 2.9110172
• 摩尔折射率: 111.2051 cm^3
• 极化性: 40.99694 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