5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 839316
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C(=O)(N1CCN(CC1)CCOC)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-24-10-9-21-5-7-22(8-6-21)17(23)15-12-19-16(20-13-15)14-3-2-4-18-11-14/h2-4,11-13H,5-10H2,1H3
• InChIKey: YGWVIEBTOXIAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9753381
• LogD (pH = 7.4): 0.06358853
• Log P: 0.12141753
• 摩尔折射率: 101.9419 cm^3
• 极化性: 35.142433 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: -0.88
• LOG S: -2.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5