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

• ChemBase编号: 779877
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(cc(n1)C)NCc1nc(sc1)CCC)c1c(O)cccc1
• Canonical SMILES: CCCc1scc(n1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H20N4OS/c1-3-6-17-21-13(11-24-17)10-19-16-9-12(2)20-18(22-16)14-7-4-5-8-15(14)23/h4-5,7-9,11,23H,3,6,10H2,1-2H3,(H,19,20,22)
• InChIKey: FGIYMCIUYVICNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.3537307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.905727
• LogD (pH = 7.4): 3.879958
• Log P: 4.0734296
• 摩尔折射率: 108.1805 cm^3
• 极化性: 36.96819 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -3.18
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 6