4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 757960
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(C(=O)N3C(CN4CCOCC4)CCCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H27N5O2/c1-14-11-15(2)24-18(21-14)17(12-20-24)19(25)23-6-4-3-5-16(23)13-22-7-9-26-10-8-22/h11-12,16H,3-10,13H2,1-2H3
• InChIKey: RCAHOIQGTQQILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)methyl]morpholine
• 别名: 5,7-dimethyl-3-{[2-(4-morpholinylmethyl)-1-piperidinyl]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): -0.16831769
• LogD (pH = 7.4): 0.9238766
• Log P: 0.9921738
• 摩尔折射率: 111.2924 cm^3
• 极化性: 37.95106 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -2.3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3