4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 857727
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H21N5O/c1-2-4-18-16(3-1)17-19-9-14(10-20-17)11-21-12-15(13-21)22-5-7-23-8-6-22/h1-4,9-10,15H,5-8,11-13H2
• InChIKey: GJGNYLRYNULQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.34994596
• LogD (pH = 7.4): 0.9559218
• Log P: 1.0788499
• 摩尔折射率: 98.942 cm^3
• 极化性: 34.945824 Å^3
• 极化表面积: 54.38 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: 6
• 质子供体: 0
• Log P: -0.79
• LOG S: 0.21
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4