[3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase编号: 498966
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(nc(cc1N1CC(Cc2cc(CO)ccc2)CC1)CC)N(C)C
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)c1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C20H28N4O/c1-4-18-12-19(22-20(21-18)23(2)3)24-9-8-16(13-24)10-15-6-5-7-17(11-15)14-25/h5-7,11-12,16,25H,4,8-10,13-14H2,1-3H3
• InChIKey: CQULRSGDFPQNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC传统名: [3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol
• 别名: [3-({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.043483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2597508
• LogD (pH = 7.4): 3.5779502
• Log P: 3.952766
• 摩尔折射率: 104.5819 cm^3
• 极化性: 38.552795 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: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.98
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6