{4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 638963
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c12nc(sc1c(nn2C)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H22N4O2S/c1-10-11-12(18(3)16-10)15-13(21-11)17(2)8-14(9-19)4-6-20-7-5-14/h19H,4-9H2,1-3H3
• InChIKey: YUPWDLFLXWIFHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9949271
• LogD (pH = 7.4): 0.995024
• Log P: 0.9950252
• 摩尔折射率: 94.1939 cm^3
• 极化性: 31.783434 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.1
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4