4-[3-(3-methylphenoxy)azetidin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 753004
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(N2CC(C2)Oc2cc(ccc2)C)cc(nc1N)C(C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-11(2)15-8-16(20-17(18)19-15)21-9-14(10-21)22-13-6-4-5-12(3)7-13/h4-8,11,14H,9-10H2,1-3H3,(H2,18,19,20)
• InChIKey: VJZNNCOYLOATEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methylphenoxy)azetidin-1-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-[3-(3-methylphenoxy)azetidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.964825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2883856
• LogD (pH = 7.4): 3.5864775
• Log P: 4.022702
• 摩尔折射率: 89.1983 cm^3
• 极化性: 33.08941 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.46
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4