N-(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 365016
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c1(n(ncc1)C1CCN(c2cc(ncn2)N(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C19H29N7O/c1-14(2)11-19(27)23-16-5-8-22-26(16)15-6-9-25(10-7-15)18-12-17(24(3)4)20-13-21-18/h5,8,12-15H,6-7,9-11H2,1-4H3,(H,23,27)
• InChIKey: RWFRKUPCILOIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0825434
• LogD (pH = 7.4): 2.3157954
• Log P: 2.4516058
• 摩尔折射率: 120.5237 cm^3
• 极化性: 39.714947 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6