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

• ChemBase编号: 417406
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1[C@@H](N2CCN(CC2)C)COC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H28N6O/c1-12-9-17(24-18(19-12)13(2)14(3)21-24)20-15-10-25-11-16(15)23-7-5-22(4)6-8-23/h9,15-16,20H,5-8,10-11H2,1-4H3/t15-,16-/m0/s1
• InChIKey: CSWNRVYVHORJQZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]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): -1.5845238
• LogD (pH = 7.4): 0.1607556
• Log P: 0.75800127
• 摩尔折射率: 109.929 cm^3
• 极化性: 37.6726 Å^3
• 极化表面积: 57.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.96
• 极化表面积: 57.93 Å^2
• 可自由旋转的化学键: 3