1-(2-amino-6-methylpyrimidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 827359
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: n1c(N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C24H27N5O/c1-16-4-3-5-20(14-16)18-6-8-21(9-7-18)27-23(30)19-10-12-29(13-11-19)22-15-17(2)26-24(25)28-22/h3-9,14-15,19H,10-13H2,1-2H3,(H,27,30)(H2,25,26,28)
• InChIKey: PAAYAAKXGQVBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-(3'-methylbiphenyl-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5588768
• LogD (pH = 7.4): 3.6934164
• Log P: 4.4015265
• 摩尔折射率: 123.5389 cm^3
• 极化性: 46.418808 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 4.46
• LOG S: -5.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4