N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 430712
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: O1CCN(CC1)[C@H]1COC[C@@H]1Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-2-4-15(5-3-1)16-12-20(25-19(22-16)6-7-21-25)23-17-13-27-14-18(17)24-8-10-26-11-9-24/h1-7,12,17-18,23H,8-11,13-14H2/t17-,18-/m0/s1
• InChIKey: XEIXGUWEMOMGPC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1889942
• LogD (pH = 7.4): 1.9239937
• Log P: 1.9492952
• 摩尔折射率: 113.4934 cm^3
• 极化性: 40.658066 Å^3
• 极化表面积: 63.92 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: 1
• Log P: 2.19
• LOG S: -2.73
• 极化表面积: 63.92 Å^2
• 可自由旋转的化学键: 4