3-{[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase编号: 679629
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc(CN2CC(Cc3cc(C(=O)O)ccc3)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCC(C1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)23-20-21-10-17(11-22-20)13-24-7-6-16(12-24)8-15-4-3-5-18(9-15)19(25)26/h3-5,9-11,14,16H,6-8,12-13H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: SCRATZCXDPFXJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-[(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.8857288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18874149
• LogD (pH = 7.4): 0.17880924
• Log P: 0.19411899
• 摩尔折射率: 104.537 cm^3
• 极化性: 38.886433 Å^3

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.15