1-(2-amino-6-methylpyrimidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 621006
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1c(N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(C)nc(n1)N)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H24N6O2/c1-15-13-19(27-22(23)25-15)28-11-9-16(10-12-28)21(29)26-17-7-8-20(24-14-17)30-18-5-3-2-4-6-18/h2-8,13-14,16H,9-12H2,1H3,(H,26,29)(H2,23,25,27)
• InChIKey: YMNGOVQRPOCXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2-amino-6-methylpyrimidin-4-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.890298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2752868
• LogD (pH = 7.4): 2.4098403
• Log P: 3.1179519
• 摩尔折射率: 117.7589 cm^3
• 极化性: 43.128323 Å^3

Provided by Chembridge

• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.57