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

• ChemBase编号: 327426
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6S/c1-26-19-22-9-4-17(23-19)24-11-5-16(6-12-24)18-21-10-13-25(18)14-15-2-7-20-8-3-15/h2-4,7-10,13,16H,5-6,11-12,14H2,1H3
• InChIKey: IJIWOOUGHPOIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{4-[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): 1.5365125
• LogD (pH = 7.4): 2.9247565
• Log P: 3.0640137
• 摩尔折射率: 106.7134 cm^3
• 极化性: 39.85527 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