4-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 692706
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(N2CCC(N3CC(C3)Oc3c(Cl)cccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O/c1-13-10-18(23-19(21)22-13)24-8-6-14(7-9-24)25-11-15(12-25)26-17-5-3-2-4-16(17)20/h2-5,10,14-15H,6-9,11-12H2,1H3,(H2,21,22,23)
• InChIKey: JQTSATLDTXQTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[3-(2-chlorophenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11864669
• LogD (pH = 7.4): 2.1490495
• Log P: 2.8966095
• 摩尔折射率: 105.2116 cm^3
• 极化性: 39.543728 Å^3
• 极化表面积: 67.51 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: 3.01
• LOG S: -3.49
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4