3-{[4-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 503562
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nc(cs1)CNc1nc(nc(c1)C)Nc1cc(O)ccc1)N(C)C
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2csc(n2)N(C)C)cc(n1)C
• InChI: InChI=1S/C17H20N6OS/c1-11-7-15(18-9-13-10-25-17(21-13)23(2)3)22-16(19-11)20-12-5-4-6-14(24)8-12/h4-8,10,24H,9H2,1-3H3,(H2,18,19,20,22)
• InChIKey: AHSGLNNGKZNMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-{[4-({[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

理论计算性质

JChem

• Acid pKa: 9.630827
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.1810656
• LogD (pH = 7.4): 3.2429178
• Log P: 3.3205194
• 摩尔折射率: 101.4349 cm^3
• 极化性: 36.820168 Å^3
• 极化表面积: 86.2 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: 4
• 质子供体: 3
• Log P: 1.26
• LOG S: -4.17
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 6