5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 710653
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-3-7-19-18-20-9-15(10-21-18)11-22-12-17(13-22)23-16-6-4-5-14(2)8-16/h4-6,8-10,17H,3,7,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: KSBWVCMKZRVCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}-N-propyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5599418
• LogD (pH = 7.4): 3.0557632
• Log P: 3.06774
• 摩尔折射率: 93.972 cm^3
• 极化性: 35.401447 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.72
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 7