[(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine

• ChemBase编号: 611111
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C2(CC2)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC21CC2)CC
• InChI: InChI=1S/C19H27N5O/c1-3-22(4-2)13-15-11-20-17-16(12-21-24(17)14-15)18(25)23-10-6-5-7-19(23)8-9-19/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: KXXYFRQWRZTDAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• IUPAC传统名: [(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• 别名: N-{[3-(4-azaspiro[2.5]oct-4-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 摩尔折射率: 109.9281 cm^3
• 极化性: 37.394306 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.97891426
• LogD (pH = 7.4): 0.7815149
• Log P: 1.8456771

Provided by Chembridge

• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.98