4-{6-[3-(pyridin-3-yl)azetidin-1-yl]pyrazine-2-carbonyl}morpholine

• ChemBase编号: 390454
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(c2nc(C(=O)N3CCOCC3)cnc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1cncc(n1)N1CC(C1)c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H19N5O2/c23-17(21-4-6-24-7-5-21)15-9-19-10-16(20-15)22-11-14(12-22)13-2-1-3-18-8-13/h1-3,8-10,14H,4-7,11-12H2
• InChIKey: UXXRPCLUBNIRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[3-(pyridin-3-yl)azetidin-1-yl]pyrazine-2-carbonyl}morpholine
• IUPAC传统名: 4-{6-[3-(pyridin-3-yl)azetidin-1-yl]pyrazine-2-carbonyl}morpholine
• 别名: 4-({6-[3-(3-pyridinyl)-1-azetidinyl]-2-pyrazinyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21790807
• LogD (pH = 7.4): -0.013951613
• Log P: -0.010365449
• 摩尔折射率: 89.3115 cm^3
• 极化性: 33.29367 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: -0.88
• LOG S: -0.83
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3