N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 380193
• 分子式: C16H23N5S2
• 平均质量: 349.51732
• 单一同位素质量: 349.13948776
• SMILES: n1c(N2CCC(NC(c3nc(cs3)C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC(c1scc(n1)C)C
• InChI: InChI=1S/C16H23N5S2/c1-11-10-23-15(18-11)12(2)19-13-5-8-21(9-6-13)14-4-7-17-16(20-14)22-3/h4,7,10,12-13,19H,5-6,8-9H2,1-3H3
• InChIKey: NCXSLBWRHJQHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.024903778
• LogD (pH = 7.4): 2.0110793
• Log P: 2.859565
• 摩尔折射率: 98.5591 cm^3
• 极化性: 37.411602 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.03
• LOG S: -3.33
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5