2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 583264
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(CC(=O)N2CC(Cc3ccc(cc3)CO)CC2)c(nc(nc1C)N)C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H26N4O2/c1-13-18(14(2)23-20(21)22-13)10-19(26)24-8-7-17(11-24)9-15-3-5-16(12-25)6-4-15/h3-6,17,25H,7-12H2,1-2H3,(H2,21,22,23)
• InChIKey: KWCCKHYMFYHAQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [4-({1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.005554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85112965
• LogD (pH = 7.4): 1.019639
• Log P: 1.0222869
• 摩尔折射率: 102.9994 cm^3
• 极化性: 38.62388 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 1.21
• LOG S: -2.82
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5