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

• ChemBase编号: 441528
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(NC(c2nccs2)CC)cc(n1)C)Nc1cc(O)ccc1
• Canonical SMILES: CCC(c1nccs1)Nc1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C17H19N5OS/c1-3-14(16-18-7-8-24-16)21-15-9-11(2)19-17(22-15)20-12-5-4-6-13(23)10-12/h4-10,14,23H,3H2,1-2H3,(H2,19,20,21,22)
• InChIKey: RSSLBOVPXGJSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630786
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.497504
• LogD (pH = 7.4): 3.5385573
• Log P: 3.6112068
• 摩尔折射率: 96.4001 cm^3
• 极化性: 35.679256 Å^3
• 极化表面积: 82.96 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: 2.87
• LOG S: -4.04
• 极化表面积: 82.96 Å^2
• 可自由旋转的化学键: 6