1-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 850954
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(c(nc(n1)CCC)N[C@@H]1[C@@H](N3CCCC3)COC1)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H]2COC[C@@H]2N2CCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6O/c1-3-6-15-20-16(12-9-18-22(2)17(12)21-15)19-13-10-24-11-14(13)23-7-4-5-8-23/h9,13-14H,3-8,10-11H2,1-2H3,(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: IWJQBIRQXGYLCV-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-propyl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.145239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9753698
• LogD (pH = 7.4): 0.8259739
• Log P: 1.8036146
• 摩尔折射率: 106.2406 cm^3
• 极化性: 36.032993 Å^3
• 极化表面积: 68.1 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.25
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5