1-(morpholin-4-yl)-3-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 524037
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C19H25N5O3/c25-18(22-10-12-27-13-11-22)3-2-15-4-8-23(9-5-15)19(26)16-14-17-20-6-1-7-24(17)21-16/h1,6-7,14-15H,2-5,8-13H2
• InChIKey: LCFYLEBJSJROMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)propan-1-one
• 别名: 2-{[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4650046
• LogD (pH = 7.4): 0.46500522
• Log P: 0.46500522
• 摩尔折射率: 110.5215 cm^3
• 极化性: 37.830734 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -1.06
• LOG S: -2.31
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4