3-{5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile

• ChemBase编号: 397621
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c12C(N(CC(CN3CCOCC3)(C)C)CCc1[nH]cn2)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C1N(CCc2c1nc[nH]2)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H29N5O/c1-22(2,14-26-8-10-28-11-9-26)15-27-7-6-19-20(25-16-24-19)21(27)18-5-3-4-17(12-18)13-23/h3-5,12,16,21H,6-11,14-15H2,1-2H3,(H,24,25)
• InChIKey: UNIPZZSILGFMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• IUPAC传统名: 3-{5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}benzonitrile
• 别名: 3-[5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.939166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50014544
• LogD (pH = 7.4): 1.721486
• Log P: 2.2331371
• 摩尔折射率: 111.1286 cm^3
• 极化性: 42.869175 Å^3
• 极化表面积: 68.18 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.21
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5