N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 846739
• 分子式: C16H21N7S2
• 平均质量: 375.51484
• 单一同位素质量: 375.12998571
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NCc2sc(nn2)N)CC1
• Canonical SMILES: Nc1nnc(s1)CNC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H21N7S2/c1-9-10(2)24-15-13(9)14(19-8-20-15)23-5-3-11(4-6-23)18-7-12-21-22-16(17)25-12/h8,11,18H,3-7H2,1-2H3,(H2,17,22)
• InChIKey: INDQJUYXUAZZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.13331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.102415495
• LogD (pH = 7.4): 1.7847313
• Log P: 2.2267737
• 摩尔折射率: 104.4555 cm^3
• 极化性: 38.238033 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.45
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 4