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

• ChemBase编号: 701928
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1nc(oc1C)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H20ClN5O/c1-12-16(23-17(25-12)14-5-4-6-15(19)7-14)11-24(3)10-13-8-21-18(20-2)22-9-13/h4-9H,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: YNCAGBQKMQERHW-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]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[({[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6400082
• LogD (pH = 7.4): 2.662442
• Log P: 2.718909
• 摩尔折射率: 111.2607 cm^3
• 极化性: 38.046318 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.58
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6