N-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethyl}acetamide

• ChemBase编号: 773563
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12n(ncc1CN1CC(CCNC(=O)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: CC(=O)NCCC1CCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H27N5O/c1-13-9-14(2)23-18(21-13)17(10-20-23)12-22-8-4-5-16(11-22)6-7-19-15(3)24/h9-10,16H,4-8,11-12H2,1-3H3,(H,19,24)
• InChIKey: DXLXCHBDFPSGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]ethyl}acetamide
• 别名: N-(2-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.478454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8591741
• LogD (pH = 7.4): -0.087529935
• Log P: 0.8604947
• 摩尔折射率: 106.3021 cm^3
• 极化性: 36.331955 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.13
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5