3-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 327549
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12n(ncc1CN1CC(CCC(=O)N3CCOCC3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O2/c1-16-12-17(2)26-21(23-16)19(13-22-26)15-24-7-3-4-18(14-24)5-6-20(27)25-8-10-28-11-9-25/h12-13,18H,3-11,14-15H2,1-2H3
• InChIKey: WWTVPWZJVFDINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 5,7-dimethyl-3-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]methyl}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): -1.4509699
• LogD (pH = 7.4): 0.32208714
• Log P: 1.1314445
• 摩尔折射率: 120.2286 cm^3
• 极化性: 41.827293 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: 1.35
• LOG S: -3.16
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5