2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,7-dimethyl-1H-indole

• ChemBase编号: 642170
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1([nH]c2c(c1C)cccc2C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1cccc2c1[nH]c(c2C)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N4/c1-9-4-3-5-11-10(2)14(20-13(9)11)16-15-12(6-7-17-16)18-8-19-15/h3-5,8,16-17,20H,6-7H2,1-2H3,(H,18,19)
• InChIKey: AQXCKHGZTRBRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,7-dimethyl-1H-indole
• IUPAC传统名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,7-dimethyl-1H-indole
• 别名: 4-(3,7-dimethyl-1H-indol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.927894
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.6384367
• LogD (pH = 7.4): 1.9667194
• Log P: 2.20782
• 摩尔折射率: 80.4404 cm^3
• 极化性: 31.74698 Å^3
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.69
• LOG S: -1.58
• 极化表面积: 56.5 Å^2
• 可自由旋转的化学键: 1