N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 505269
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12n(ncc1CNC(=O)Cc1c3c([nH]c1C)c(cc(c3)C)C)cccn2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H21N5O/c1-12-7-13(2)19-17(8-12)16(14(3)24-19)9-18(26)22-10-15-11-23-25-6-4-5-21-20(15)25/h4-8,11,24H,9-10H2,1-3H3,(H,22,26)
• InChIKey: CBFTWJVUUOXGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.334675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7570748
• LogD (pH = 7.4): 2.7570934
• Log P: 2.7570937
• 摩尔折射率: 112.7313 cm^3
• 极化性: 39.20543 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.35
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4