4-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline

• ChemBase编号: 438153
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cnc(nc2)N2CCCC2)CC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H25N7/c1-2-6-19-18(5-1)20(25-16-24-19)27-11-9-26(10-12-27)15-17-13-22-21(23-14-17)28-7-3-4-8-28/h1-2,5-6,13-14,16H,3-4,7-12,15H2
• InChIKey: OMUONGWQMRDCMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline
• IUPAC传统名: 4-(4-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)quinazoline
• 别名: 4-(4-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-1-piperazinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6263988
• LogD (pH = 7.4): 2.8740523
• Log P: 2.9682736
• 摩尔折射率: 112.7852 cm^3
• 极化性: 42.779335 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.69
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4