1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 383661
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCc1nc(cs1)C
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCc1scc(n1)C)C
• InChI: InChI=1S/C18H27N5S/c1-4-15-11-20-14(3)22-18(15)23-9-6-16(7-10-23)19-8-5-17-21-13(2)12-24-17/h11-12,16,19H,4-10H2,1-3H3
• InChIKey: MGJAWEQWTRTWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1765933
• LogD (pH = 7.4): 0.46196178
• Log P: 2.797666
• 摩尔折射率: 100.3263 cm^3
• 极化性: 37.778667 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.08
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6