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

• ChemBase编号: 408824
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c1(nc(ncc1CCC)C)N1CCC(CC1)NCCc1nnc(s1)C
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C18H28N6S/c1-4-5-15-12-20-13(2)21-18(15)24-10-7-16(8-11-24)19-9-6-17-23-22-14(3)25-17/h12,16,19H,4-11H2,1-3H3
• InChIKey: WVUWDMWVTKBAGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7421097
• LogD (pH = 7.4): 0.105552696
• Log P: 2.170003
• 摩尔折射率: 104.8993 cm^3
• 极化性: 38.76909 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.34
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7