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

• ChemBase编号: 491249
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN(c1sc2c(n1)n(nc2C)C)Cc1cccnc1
• InChI: InChI=1S/C19H19N5OS/c1-13-17-18(23(2)22-13)21-19(26-17)24(12-15-4-3-9-20-10-15)11-14-5-7-16(25)8-6-14/h3-10,25H,11-12H2,1-2H3
• InChIKey: AXVZDKZCHPSGKI-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}(pyridin-3-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 4-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}(pyridin-3-ylmethyl)amino)methyl]phenol
• 别名: 4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)(pyridin-3-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.488871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3313086
• LogD (pH = 7.4): 3.3992019
• Log P: 3.4037173
• 摩尔折射率: 113.7768 cm^3
• 极化性: 38.99408 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.04
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5