N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 670307
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(nc(cc1NC(c1nc(no1)C1CC1)C(C)C)C(C)C)cc(n2)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)Nc1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C19H26N6O/c1-10(2)14-9-16(25-15(20-14)8-12(5)23-25)21-17(11(3)4)19-22-18(24-26-19)13-6-7-13/h8-11,13,17,21H,6-7H2,1-5H3
• InChIKey: MYWHVNDNDVMVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-5-isopropyl-2-methylpyrazolo[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): 4.20151
• LogD (pH = 7.4): 4.2018743
• Log P: 4.2018785
• 摩尔折射率: 111.6739 cm^3
• 极化性: 37.52975 Å^3
• 极化表面积: 81.14 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 6