5-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase编号: 409787
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12n(ncc1CNC(=O)C1Nc3c(C1)cc(cc3)C)cccn2
• Canonical SMILES: O=C(C1Cc2c(N1)ccc(c2)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H17N5O/c1-11-3-4-14-12(7-11)8-15(21-14)17(23)19-9-13-10-20-22-6-2-5-18-16(13)22/h2-7,10,15,21H,8-9H2,1H3,(H,19,23)
• InChIKey: CLFACPYPBKCDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC传统名: 5-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2,3-dihydro-1H-indole-2-carboxamide
• 别名: 5-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)indoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.879975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5100689
• LogD (pH = 7.4): 1.510205
• Log P: 1.5102068
• 摩尔折射率: 99.4796 cm^3
• 极化性: 32.727936 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.93
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3