2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 553602
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n12c(nc(cc1N[C@@H]1[C@@H](N3CCOCC3)COC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N[C@H]1COC[C@@H]1N1CCOCC1)C(C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-9-18(23-17(19-14)8-13(3)21-23)20-15-10-25-11-16(15)22-4-6-24-7-5-22/h8-9,12,15-16,20H,4-7,10-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: BPHYOUWZZRVKEF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-2-methyl-N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]pyrazolo[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): 0.7865438
• LogD (pH = 7.4): 1.4046676
• Log P: 1.422482
• 摩尔折射率: 107.1136 cm^3
• 极化性: 36.929104 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: 2.17
• LOG S: -2.56
• 极化表面积: 63.92 Å^2
• 可自由旋转的化学键: 4