4-{6-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase编号: 548584
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(c2cc(N3CCOCC3)ncn2)CC(C1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H19N5O/c1-3-17-4-2-13(1)14-10-21(11-14)16-9-15(18-12-19-16)20-5-7-22-8-6-20/h1-4,9,12,14H,5-8,10-11H2
• InChIKey: RSTXPFYZWBMDOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{6-[3-(pyridin-4-yl)azetidin-1-yl]pyrimidin-4-yl}morpholine
• 别名: 4-{6-[3-(4-pyridinyl)-1-azetidinyl]-4-pyrimidinyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.051907502
• LogD (pH = 7.4): 1.4093065
• Log P: 1.5201277
• 摩尔折射率: 86.5319 cm^3
• 极化性: 31.557419 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -0.24
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3