N-[(5-chlorothiophen-2-yl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 541694
• 分子式: C17H23ClN4S
• 平均质量: 350.90932
• 单一同位素质量: 350.13319544
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCc2sc(cc2)Cl)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H23ClN4S/c1-3-13-10-17(21-12(2)20-13)22-8-6-14(7-9-22)19-11-15-4-5-16(18)23-15/h4-5,10,14,19H,3,6-9,11H2,1-2H3
• InChIKey: CWLUTVZLCQLENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37395352
• LogD (pH = 7.4): 2.3486266
• Log P: 4.062012
• 摩尔折射率: 96.9308 cm^3
• 极化性: 37.065327 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.65
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5