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

• ChemBase编号: 402115
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCCCN1CCOCC1)CC
• Canonical SMILES: CCc1cc(NCCCCCN2CCOCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H31N5O/c1-4-17-14-18(24-19(21-17)15(2)16(3)22-24)20-8-6-5-7-9-23-10-12-25-13-11-23/h14,20H,4-13H2,1-3H3
• InChIKey: IMUGYCOJZGXYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[5-(morpholin-4-yl)pentyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[5-(morpholin-4-yl)pentyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-(5-morpholin-4-ylpentyl)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): 0.3099319
• LogD (pH = 7.4): 2.0220077
• Log P: 2.5137744
• 摩尔折射率: 113.2764 cm^3
• 极化性: 38.711758 Å^3
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.35
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 8