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

• ChemBase编号: 422171
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(CC1)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC1c1ccccc1)CC
• InChI: InChI=1S/C21H25N5O/c1-3-24(4-2)14-16-12-22-20-18(13-23-26(20)15-16)21(27)25-11-10-19(25)17-8-6-5-7-9-17/h5-9,12-13,15,19H,3-4,10-11,14H2,1-2H3
• InChIKey: PSJAOKDYQHQJHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(2-phenylazetidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(2-phenylazetidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(2-phenylazetidin-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): -0.5459385
• LogD (pH = 7.4): 1.2144907
• Log P: 2.2786527
• 摩尔折射率: 117.8645 cm^3
• 极化性: 40.346027 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: -3.27
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6