N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 438031
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c2c(CNC(=O)C(N3CCOCC3)c3cnccc3)cccn2)cncc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H22N6O2/c27-20(18(16-3-1-5-21-13-16)25-9-11-28-12-10-25)24-14-17-4-2-6-23-19(17)26-8-7-22-15-26/h1-8,13,15,18H,9-12,14H2,(H,24,27)
• InChIKey: JWGOHWAGNZABBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-morpholin-4-yl-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.937678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12556188
• LogD (pH = 7.4): 0.4238995
• Log P: 0.44956547
• 摩尔折射率: 114.7847 cm^3
• 极化性: 40.131683 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -1.17
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6