N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 634431
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC1OC2(CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC2(CC1)CCC(O2)CNC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)23-10-6-19(7-11-23)5-4-15(26-19)13-21-18(25)16-12-17-20-8-3-9-24(17)22-16/h3,8-9,12,14-15H,4-7,10-11,13H2,1-2H3,(H,21,25)
• InChIKey: ZJCCFBXLJQPBQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(propan-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({8-isopropyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(8-isopropyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1231072
• LogD (pH = 7.4): -0.8191705
• Log P: 1.2556862
• 摩尔折射率: 110.1395 cm^3
• 极化性: 38.10418 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.63
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4