2-(methylsulfanyl)-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 695902
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-26-20-21-13-17(14-22-20)19(25)24-10-8-23(9-11-24)18-7-6-15-4-2-3-5-16(15)12-18/h2-5,13-14,18H,6-12H2,1H3
• InChIKey: HDXKPERBNFTXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-(methylthio)-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1219473
• LogD (pH = 7.4): 2.735655
• Log P: 3.059209
• 摩尔折射率: 107.2975 cm^3
• 极化性: 40.53339 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3