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

• ChemBase编号: 523052
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(c3nc(ncc3)N)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1ccnc(n1)N)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H25N7O/c1-14-13-15(2)28(26-14)18-5-3-17(4-6-18)24-20(29)16-8-11-27(12-9-16)19-7-10-23-21(22)25-19/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,24,29)(H2,22,23,25)
• InChIKey: HGVJJBUDZRYCLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212012
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2080071
• LogD (pH = 7.4): 2.2773654
• Log P: 2.5262594
• 摩尔折射率: 116.8729 cm^3
• 极化性: 42.52524 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.02
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4