N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 587609
• 分子式: C20H31N5S
• 平均质量: 373.55864
• 单一同位素质量: 373.23001702
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(CC1)NCCc1nc(cs1)CC
• Canonical SMILES: CCCc1nc(C)cc(n1)N1CCC(CC1)NCCc1scc(n1)CC
• InChI: InChI=1S/C20H31N5S/c1-4-6-18-22-15(3)13-19(24-18)25-11-8-17(9-12-25)21-10-7-20-23-16(5-2)14-26-20/h13-14,17,21H,4-12H2,1-3H3
• InChIKey: CSMZOTUUKDFDGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-methyl-2-propylpyrimidin-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): -0.80453414
• LogD (pH = 7.4): 1.3900459
• Log P: 3.796527
• 摩尔折射率: 109.1304 cm^3
• 极化性: 41.458233 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.2
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 8