N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 713008
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: n12c(nc(cc1NCC1(N(C)C)CCOCC1)C(C)C)ccn2
• Canonical SMILES: CN(C1(CCOCC1)CNc1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-13(2)14-11-16(22-15(20-14)5-8-19-22)18-12-17(21(3)4)6-9-23-10-7-17/h5,8,11,13,18H,6-7,9-10,12H2,1-4H3
• InChIKey: GZMFUVOPBOIDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-isopropylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-isopropylpyrazolo[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): -1.8942857
• LogD (pH = 7.4): -0.617339
• Log P: 1.4935334
• 摩尔折射率: 103.3978 cm^3
• 极化性: 35.189606 Å^3
• 极化表面积: 54.69 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: 1
• Log P: 2.0
• LOG S: -2.21
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5