2-ethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 714109
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: n1c(csc1C)CN1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H23N5S/c1-3-16-17-5-4-14(19-16)10-20-6-8-21(9-7-20)11-15-12-22-13(2)18-15/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: PINWDXZTQOARDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82842237
• LogD (pH = 7.4): 1.7557915
• Log P: 1.7992561
• 摩尔折射率: 89.7837 cm^3
• 极化性: 34.641293 Å^3
• 极化表面积: 45.15 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -0.17
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5