N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 444303
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(cc([nH]1)CN(C(=O)CN1CCN(c2ncccn2)CC1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H29N7O/c1-19(2,3)16-12-15(22-23-16)13-24(4)17(27)14-25-8-10-26(11-9-25)18-20-6-5-7-21-18/h5-7,12H,8-11,13-14H2,1-4H3,(H,22,23)
• InChIKey: ZQGFLUXQBCGRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.41351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1010196
• LogD (pH = 7.4): 1.6665654
• Log P: 1.6816425
• 摩尔折射率: 107.3186 cm^3
• 极化性: 40.11067 Å^3
• 极化表面积: 81.25 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: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6