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

• ChemBase编号: 496366
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(ncc2)SC)CCC1
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-26-19-22-9-6-17(23-19)24-11-2-3-16(14-24)18-21-10-12-25(18)13-15-4-7-20-8-5-15/h4-10,12,16H,2-3,11,13-14H2,1H3
• InChIKey: ALQBFKHVBJBGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7238811
• LogD (pH = 7.4): 3.1047657
• Log P: 3.219921
• 摩尔折射率: 106.5594 cm^3
• 极化性: 39.854866 Å^3
• 极化表面积: 59.73 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: 1.81
• LOG S: -2.12
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5