5-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)(phenyl)methyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 539120
• 分子式: C18H20N8S
• 平均质量: 380.47
• 单一同位素质量: 380.15316368
• SMILES: c1(sc(nn1)N)C(Nc1c2c(nc(n1)CCC)n(nc2)C)c1ccccc1
• Canonical SMILES: CCCc1nc(NC(c2nnc(s2)N)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H20N8S/c1-3-7-13-21-15(12-10-20-26(2)16(12)22-13)23-14(11-8-5-4-6-9-11)17-24-25-18(19)27-17/h4-6,8-10,14H,3,7H2,1-2H3,(H2,19,25)(H,21,22,23)
• InChIKey: FSYMWHXAWNBUDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88846
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.827587
• LogD (pH = 7.4): 2.827725
• Log P: 2.8277268
• 摩尔折射率: 120.068 cm^3
• 极化性: 39.62388 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6