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

• ChemBase编号: 712975
• 分子式: C17H20N6S2
• 平均质量: 372.5109
• 单一同位素质量: 372.11908667
• SMILES: n1c(N2CCC(c3n(Cc4ncsc4)ccn3)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H20N6S2/c1-24-17-19-5-2-15(21-17)22-7-3-13(4-8-22)16-18-6-9-23(16)10-14-11-25-12-20-14/h2,5-6,9,11-13H,3-4,7-8,10H2,1H3
• InChIKey: KBMLKFBLQFVZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-(methylthio)-4-{4-[1-(1,3-thiazol-4-ylmethyl)-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): 1.7668179
• LogD (pH = 7.4): 2.890702
• Log P: 3.0219507
• 摩尔折射率: 103.5565 cm^3
• 极化性: 38.54698 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: 1.5
• LOG S: -3.2
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5