N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 622329
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1cnccc1)CC(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CN1CCc2c(C1c1cccnc1)[nH]cn2)CC=C
• InChI: InChI=1S/C19H23N5O/c1-3-9-23(10-4-2)17(25)13-24-11-7-16-18(22-14-21-16)19(24)15-6-5-8-20-12-15/h3-6,8,12,14,19H,1-2,7,9-11,13H2,(H,21,22)
• InChIKey: HHBXVGQKIRXWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: N,N-bis(prop-2-en-1-yl)-2-[4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• 别名: N,N-diallyl-2-(4-pyridin-3-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.550573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09550176
• LogD (pH = 7.4): 0.8974353
• Log P: 0.93334585
• 摩尔折射率: 98.3163 cm^3
• 极化性: 37.533512 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7