N-[1-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase编号: 851554
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1)NC(=O)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C25H32N6O2/c1-18(2)14-24(32)29-23-8-11-28-31(23)21-9-12-30(13-10-21)17-19-15-26-25(27-16-19)20-4-6-22(33-3)7-5-20/h4-8,11,15-16,18,21H,9-10,12-14,17H2,1-3H3,(H,29,32)
• InChIKey: YYZZYBOWPHHQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC传统名: N-[2-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• 别名: N-[1-(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.519818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5736791
• LogD (pH = 7.4): 2.3387768
• Log P: 2.9869378
• 摩尔折射率: 151.4565 cm^3
• 极化性: 49.901436 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.71
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6