5-ethyl-2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 559688
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCN1CCOCC1)CC
• Canonical SMILES: CCc1cc(NCCCN2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H27N5O/c1-4-15-12-16(22-17(19-15)13(2)14(3)20-22)18-6-5-7-21-8-10-23-11-9-21/h12,18H,4-11H2,1-3H3
• InChIKey: OGPCUMFTPPWHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[3-(morpholin-4-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[3-(4-morpholinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08253262
• LogD (pH = 7.4): 1.3652854
• Log P: 1.5518432
• 摩尔折射率: 104.0308 cm^3
• 极化性: 35.03016 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.53
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 6