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

• ChemBase编号: 333762
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6S/c1-26-19-22-8-4-17(23-19)24-10-5-16(6-11-24)18-21-9-12-25(18)14-15-3-2-7-20-13-15/h2-4,7-9,12-13,16H,5-6,10-11,14H2,1H3
• InChIKey: SFXJVBJZQBTJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{4-[1-(3-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): 1.6384989
• LogD (pH = 7.4): 2.9273143
• Log P: 3.0640137
• 摩尔折射率: 106.7134 cm^3
• 极化性: 39.8569 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: 1.78
• LOG S: -2.09
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5