{[3-(azocane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine

• ChemBase编号: 478245
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCCCCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCCCC1)CC
• InChI: InChI=1S/C19H29N5O/c1-3-22(4-2)14-16-12-20-18-17(13-21-24(18)15-16)19(25)23-10-8-6-5-7-9-11-23/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: PLOWVAJKMCEXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(azocane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• IUPAC传统名: {[3-(azocane-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: N-{[3-(azocan-1-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4791229
• LogD (pH = 7.4): 1.2813042
• Log P: 2.3454812
• 摩尔折射率: 112.0293 cm^3
• 极化性: 38.12096 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 0.72
• LOG S: -2.32
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5