2-({[(3R,4R)-4-(hydroxymethyl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 516048
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C16H29N5O2/c1-12(2)19-15-6-16(18-11-17-15)21-8-13(14(9-21)10-23)7-20(3)4-5-22/h6,11-14,22-23H,4-5,7-10H2,1-3H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: UJDLQLSAIPHAMB-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[6-(isopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[6-(isopropylamino)-4-pyrimidinyl]-3-pyrrolidinyl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7034526
• LogD (pH = 7.4): -1.8975955
• Log P: -0.043000657
• 摩尔折射率: 95.3022 cm^3
• 极化性: 34.957554 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -1.35
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 8