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

• ChemBase编号: 864009
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(NCc2nnc(s2)CC)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)NCc1nnc(s1)CC
• InChI: InChI=1S/C18H28N6S/c1-4-6-15-11-16(21-13(3)20-15)24-9-7-14(8-10-24)19-12-18-23-22-17(5-2)25-18/h11,14,19H,4-10,12H2,1-3H3
• InChIKey: ATEFJUHUWCNNTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78414834
• LogD (pH = 7.4): 2.0633607
• Log P: 2.5578442
• 摩尔折射率: 104.403 cm^3
• 极化性: 38.84917 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: 2.15
• LOG S: -2.66
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7