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

• ChemBase编号: 774413
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(ncc(CN2CCN(CCN3CCOCC3)CC2)cn1)c1ncccc1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-2-4-21-19(3-1)20-22-15-18(16-23-20)17-26-9-7-24(8-10-26)5-6-25-11-13-27-14-12-25/h1-4,15-16H,5-14,17H2
• InChIKey: DZQGFFJIKDOABH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.2405396
• LogD (pH = 7.4): 0.22000821
• Log P: 1.019007
• 摩尔折射率: 117.2909 cm^3
• 极化性: 42.002056 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.3
• LOG S: -0.62
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 6