1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 666136
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H25N5/c1-16-14-18(7-8-21-16)24-10-5-9-23(12-13-24)15-19-20-6-3-4-11-25(20)17(2)22-19/h3-4,6-8,11,14H,5,9-10,12-13,15H2,1-2H3
• InChIKey: QGNXRSGDGJGUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 3-methyl-1-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2914083
• LogD (pH = 7.4): -0.7352969
• Log P: 1.2692363
• 摩尔折射率: 102.6465 cm^3
• 极化性: 39.185352 Å^3
• 极化表面积: 36.67 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: 2.19
• LOG S: -2.51
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3