2-(4-methylpentyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}morpholine

• ChemBase编号: 345641
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cnc2n(c1C)ncc2)C
• InChI: InChI=1S/C18H26N4O2/c1-13(2)5-4-6-15-12-21(9-10-24-15)18(23)16-11-19-17-7-8-20-22(17)14(16)3/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3
• InChIKey: FKHBHSVYXPFHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpentyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}morpholine
• IUPAC传统名: 2-(4-methylpentyl)-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}morpholine
• 别名: 7-methyl-6-{[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): 2.49181
• LogD (pH = 7.4): 2.491848
• Log P: 2.4918485
• 摩尔折射率: 104.164 cm^3
• 极化性: 35.377758 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: 2.1
• LOG S: -3.4
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5