5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 731078
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H20N4O2/c1-11-5-4-6-12(2)15(11)23-14-9-21(10-14)16(22)13-7-19-17(18-3)20-8-13/h4-8,14H,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: CDIJCTIDSCAWNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.814631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.058333
• LogD (pH = 7.4): 2.0584254
• Log P: 2.0584266
• 摩尔折射率: 90.0697 cm^3
• 极化性: 32.965405 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.02
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4