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

• ChemBase编号: 782676
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n12c(nc(cc1NCC1(N(C)C)CCOCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC1(CCOCC1)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-13-20-23-18(17-7-5-4-6-8-17)14-19(26(20)24-16)22-15-21(25(2)3)9-11-27-12-10-21/h4-8,13-14,22H,9-12,15H2,1-3H3
• InChIKey: MEASDWGFKRSWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-2-methyl-5-phenylpyrazolo[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): -1.1041356
• LogD (pH = 7.4): 0.17558776
• Log P: 2.283087
• 摩尔折射率: 118.9606 cm^3
• 极化性: 42.477364 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: 2.94
• LOG S: -3.37
• 极化表面积: 54.69 Å^2
• 可自由旋转的化学键: 5