4-{2-[(6-cyclopropylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol

• ChemBase编号: 397818
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C1(c2cc(ncn2)NCC(c2ccc(cc2)O)O)CC1
• Canonical SMILES: Oc1ccc(cc1)C(CNc1ncnc(c1)C1CC1)O
• InChI: InChI=1S/C15H17N3O2/c19-12-5-3-11(4-6-12)14(20)8-16-15-7-13(10-1-2-10)17-9-18-15/h3-7,9-10,14,19-20H,1-2,8H2,(H,16,17,18)
• InChIKey: QWRHGGCZYYAOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(6-cyclopropylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol
• IUPAC传统名: 4-{2-[(6-cyclopropylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol
• 别名: 4-{2-[(6-cyclopropylpyrimidin-4-yl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471668
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4498538
• LogD (pH = 7.4): 1.8077
• Log P: 1.8187103
• 摩尔折射率: 77.7763 cm^3
• 极化性: 28.891077 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.82
• LOG S: -1.53
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5