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

• ChemBase编号: 779729
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(N2CCC(N3CC(C3)Oc3cc(ccc3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H29N5O/c1-3-16-5-4-6-18(12-16)27-19-13-26(14-19)17-7-9-25(10-8-17)20-11-15(2)23-21(22)24-20/h4-6,11-12,17,19H,3,7-10,13-14H2,1-2H3,(H2,22,23,24)
• InChIKey: PAHIIINHURIDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3-ethylphenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(3-ethylphenoxy)azetidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[3-(3-ethylphenoxy)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): -0.23392518
• LogD (pH = 7.4): 2.3531728
• Log P: 3.250555
• 摩尔折射率: 110.049 cm^3
• 极化性: 41.255554 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.83
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 5