4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 468116
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCCOC(C1)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)18-12-20(25-19(21-18)11-16(3)22-25)24-5-4-8-27-17(14-24)13-23-6-9-26-10-7-23/h11-12,15,17H,4-10,13-14H2,1-3H3
• InChIKey: KWPJVMGAEPTCER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 5-isopropyl-2-methyl-7-[2-(4-morpholinylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0341351
• LogD (pH = 7.4): 2.008462
• Log P: 2.0579405
• 摩尔折射率: 116.5436 cm^3
• 极化性: 40.60484 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.29
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4