4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 850328
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(N2CC(C2)Oc2c(cccc2C)C)nc(nc(c1CC=C)C)N
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CC(C1)Oc1c(C)cccc1C)N
• InChI: InChI=1S/C19H24N4O/c1-5-7-16-14(4)21-19(20)22-18(16)23-10-15(11-23)24-17-12(2)8-6-9-13(17)3/h5-6,8-9,15H,1,7,10-11H2,2-4H3,(H2,20,21,22)
• InChIKey: NTMKVHFMXRBMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-6-methyl-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.97837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6053517
• LogD (pH = 7.4): 3.8532836
• Log P: 4.3911724
• 摩尔折射率: 99.3254 cm^3
• 极化性: 36.456215 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.53
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5