diethyl[(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

• ChemBase编号: 664747
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC2(OCC2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC2(CC1)CCO2)CC
• InChI: InChI=1S/C19H27N5O2/c1-3-22(4-2)13-15-11-20-17-16(12-21-24(17)14-15)18(25)23-8-5-19(6-9-23)7-10-26-19/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: SZYGBYCSKRQJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• IUPAC传统名: diethyl[(3-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine
• 别名: N-ethyl-N-{[3-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.445237
• LogD (pH = 7.4): -0.68480974
• Log P: 0.37936732
• 摩尔折射率: 111.9468 cm^3
• 极化性: 38.10014 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: -1.36
• LOG S: -1.96
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5