4-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 645901
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc(CN2CC(c3ccc(C(=O)O)cc3)CCC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)23-20-21-10-15(11-22-20)12-24-9-3-4-18(13-24)16-5-7-17(8-6-16)19(25)26/h5-8,10-11,14,18H,3-4,9,12-13H2,1-2H3,(H,25,26)(H,21,22,23)
• InChIKey: YMSWUHFWOCLLKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({2-[(propan-2-yl)amino]pyrimidin-5-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{[2-(isopropylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9132156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19096291
• LogD (pH = 7.4): 0.17956667
• Log P: 0.19666727
• 摩尔折射率: 104.537 cm^3
• 极化性: 38.884953 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.18
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6