N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 745363
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: c1(nc(ncc1CC)C)N1CCC(CC1)NCCCc1sc(nn1)N
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NCCCc1nnc(s1)N)C
• InChI: InChI=1S/C17H27N7S/c1-3-13-11-20-12(2)21-16(13)24-9-6-14(7-10-24)19-8-4-5-15-22-23-17(18)25-15/h11,14,19H,3-10H2,1-2H3,(H2,18,23)
• InChIKey: NCYWELMQPGJZHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044026
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.266043
• LogD (pH = 7.4): -0.9165243
• Log P: 1.7231653
• 摩尔折射率: 104.7863 cm^3
• 极化性: 38.1544 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: 1.28
• LOG S: -1.92
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 7