(2-{[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 742685
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(ncc(CN2CCN(Cc3c(CO)cccc3)CC2)cn1)NC(C)C
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C20H29N5O/c1-16(2)23-20-21-11-17(12-22-20)13-24-7-9-25(10-8-24)14-18-5-3-4-6-19(18)15-26/h3-6,11-12,16,26H,7-10,13-15H2,1-2H3,(H,21,22,23)
• InChIKey: FKOVPWKHFXCSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: {2-[(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: {2-[(4-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperazin-1-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.839912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45332935
• LogD (pH = 7.4): 1.2498243
• Log P: 1.7203223
• 摩尔折射率: 108.0508 cm^3
• 极化性: 40.624443 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.73
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7