3-{[cyclopropyl({[2-(dimethylamino)pyrimidin-5-yl]methyl})amino]methyl}phenol

• ChemBase编号: 711217
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(ncc(CN(C2CC2)Cc2cc(O)ccc2)cn1)N(C)C
• Canonical SMILES: Oc1cccc(c1)CN(C1CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H22N4O/c1-20(2)17-18-9-14(10-19-17)12-21(15-6-7-15)11-13-4-3-5-16(22)8-13/h3-5,8-10,15,22H,6-7,11-12H2,1-2H3
• InChIKey: ZLAWSUHSZKPTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[cyclopropyl({[2-(dimethylamino)pyrimidin-5-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 3-{[cyclopropyl({[2-(dimethylamino)pyrimidin-5-yl]methyl})amino]methyl}phenol
• 别名: 3-[(cyclopropyl{[2-(dimethylamino)pyrimidin-5-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.421698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7926836
• LogD (pH = 7.4): 2.370412
• Log P: 2.6644344
• 摩尔折射率: 89.4443 cm^3
• 极化性: 33.558887 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6