1,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 583374
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C18H22N4OS/c1-13-15-16(22(2)21-13)20-17(24-15)19-12-18(8-10-23-11-9-18)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,19,20)
• InChIKey: OJFULAPKIWHWOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(4-phenyloxan-4-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.719194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.773799
• LogD (pH = 7.4): 2.774328
• Log P: 2.7743347
• 摩尔折射率: 108.2794 cm^3
• 极化性: 36.950794 Å^3
• 极化表面积: 51.97 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.55
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4