1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 856522
• 分子式: C22H27N7O
• 平均质量: 405.49608
• 单一同位素质量: 405.22770852
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(Cc3cnc(nc3)N)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnc(nc1)N)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N7O/c1-15-11-16(2)29(27-15)20-5-3-19(4-6-20)26-21(30)18-7-9-28(10-8-18)14-17-12-24-22(23)25-13-17/h3-6,11-13,18H,7-10,14H2,1-2H3,(H,26,30)(H2,23,24,25)
• InChIKey: UDNGCIYRLRIAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-aminopyrimidin-5-yl)methyl]-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(2-amino-5-pyrimidinyl)methyl]-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.203958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5159001
• LogD (pH = 7.4): 1.2168461
• Log P: 1.7651548
• 摩尔折射率: 120.6735 cm^3
• 极化性: 44.754063 Å^3
• 极化表面积: 101.96 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: 6
• 质子供体: 2
• Log P: 1.51
• LOG S: -4.7
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 5