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

• ChemBase编号: 727580
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c12c(C(=O)N3CC(OCC3)CCCC(C)C)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)7-6-8-17-12-23(9-10-26-17)20(25)18-16(5)22-24-15(4)11-14(3)21-19(18)24/h11,13,17H,6-10,12H2,1-5H3
• InChIKey: LWIIBROMHTYFRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholine
• 别名: 2,5,7-trimethyl-3-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7545366
• LogD (pH = 7.4): 2.7545881
• Log P: 2.7545888
• 摩尔折射率: 113.347 cm^3
• 极化性: 38.904015 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5