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

• ChemBase编号: 504686
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c12c(C(=O)N3C(C(=O)N4CCOCC4)CNCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N6O3/c1-12-9-13(2)24-16(21-12)14(10-20-24)17(25)23-4-3-19-11-15(23)18(26)22-5-7-27-8-6-22/h9-10,15,19H,3-8,11H2,1-2H3
• InChIKey: KGLNLKLVGSMYGW-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}piperazine-2-carbonyl)morpholine
• IUPAC传统名: 4-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine-2-carbonyl)morpholine
• 别名: 5,7-dimethyl-3-{[2-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.796045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7137043
• LogD (pH = 7.4): -1.308423
• Log P: -1.1421832
• 摩尔折射率: 109.662 cm^3
• 极化性: 37.379253 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.33
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2