3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-phenylimidazo[1,2-a]pyridine

• ChemBase编号: 393913
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1nc2n(c1CN1CCCn3c(C1)cnc3)cccc2
• InChI: InChI=1S/C21H21N5/c1-2-7-17(8-3-1)21-19(26-12-5-4-9-20(26)23-21)15-24-10-6-11-25-16-22-13-18(25)14-24/h1-5,7-9,12-13,16H,6,10-11,14-15H2
• InChIKey: NMXPLISFXXUGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-phenylimidazo[1,2-a]pyridine
• IUPAC传统名: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-2-phenylimidazo[1,2-a]pyridine
• 别名: 8-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3039822
• LogD (pH = 7.4): 2.1151166
• Log P: 2.292138
• 摩尔折射率: 104.3588 cm^3
• 极化性: 40.61798 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3