diethyl({[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 356396
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(C=CC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CC=CC1CC)CC
• InChI: InChI=1S/C18H25N5O/c1-4-15-8-7-9-22(15)18(24)16-11-20-23-13-14(10-19-17(16)23)12-21(5-2)6-3/h7-8,10-11,13,15H,4-6,9,12H2,1-3H3
• InChIKey: ONCBAMJXHPTYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9238186
• LogD (pH = 7.4): 0.83661157
• Log P: 1.9007659
• 摩尔折射率: 107.9777 cm^3
• 极化性: 36.038086 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.79
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6