1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-methylimidazo[1,5-a]pyridine

• ChemBase编号: 738608
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(nc(n2c1cccc2)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1nc(c2n1cccc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H15N5/c1-9-18-13(11-4-2-3-7-19(9)11)14-12-10(5-6-15-14)16-8-17-12/h2-4,7-8,14-15H,5-6H2,1H3,(H,16,17)
• InChIKey: FBRDWXGGYZLTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 28.367496 Å^3
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.923623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0101893
• LogD (pH = 7.4): -0.28191173
• Log P: 0.10928898
• 摩尔折射率: 73.7414 cm^3

Provided by Chembridge

• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 0.09
• LOG S: -0.11