N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 762484
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(Nc3ncccn3)CC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H24N6O/c1-15-14-16(2)27(25-15)19-6-4-17(5-7-19)20(28)26-12-8-18(9-13-26)24-21-22-10-3-11-23-21/h3-7,10-11,14,18H,8-9,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: LCSZDGGXANWSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: N-{1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: N-{1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.167865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7213668
• LogD (pH = 7.4): 1.7258669
• Log P: 1.7259245
• 摩尔折射率: 111.3578 cm^3
• 极化性: 41.18434 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.74
• LOG S: -3.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4