5-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine

• ChemBase编号: 859701
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1cnc(nc1)N)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)Cl)Cc1cnc(nc1)N
• InChI: InChI=1S/C17H18ClN5O/c1-11-15(10-23(2)9-12-7-20-17(19)21-8-12)22-16(24-11)13-4-3-5-14(18)6-13/h3-8H,9-10H2,1-2H3,(H2,19,20,21)
• InChIKey: PXJAMSGLWSMONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]pyrimidin-2-amine
• 别名: 5-{[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3343098
• LogD (pH = 7.4): 2.360204
• Log P: 2.4172049
• 摩尔折射率: 105.7673 cm^3
• 极化性: 36.207485 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.1
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5