4-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]quinazoline

• ChemBase编号: 544264
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H22N6/c1-16-24-19(20-8-4-5-9-27(16)20)14-25-10-12-26(13-11-25)21-17-6-2-3-7-18(17)22-15-23-21/h2-9,15H,10-14H2,1H3
• InChIKey: GTRJPRWLLATCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7023148
• LogD (pH = 7.4): 1.8580849
• Log P: 2.3418531
• 摩尔折射率: 108.4025 cm^3
• 极化性: 42.22549 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3