N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 504165
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCc1sc(nn1)N
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H27N7S/c1-3-4-14-11-15(21-12(2)20-14)24-9-6-13(7-10-24)19-8-5-16-22-23-17(18)25-16/h11,13,19H,3-10H2,1-2H3,(H2,18,23)
• InChIKey: PSBYYWVHXBLPBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.976208
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.761255
• LogD (pH = 7.4): -0.4068992
• Log P: 1.7987566
• 摩尔折射率: 104.2085 cm^3
• 极化性: 38.153126 Å^3
• 极化表面积: 92.85 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: 2
• Log P: 1.59
• LOG S: -2.19
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 7