(3R,4S)-4-(5-methylfuran-2-yl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 753652
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(C(=O)N3C[C@H](c4oc(cc4)C)[C@H](C3)N)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H23N5O2/c1-10-7-13(17-12(3)22-23(4)18(17)21-10)19(25)24-8-14(15(20)9-24)16-6-5-11(2)26-16/h5-7,14-15H,8-9,20H2,1-4H3/t14-,15-/m0/s1
• InChIKey: IZLOYVWNDANOJW-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5657086
• LogD (pH = 7.4): -1.095381
• Log P: 0.2598314
• 摩尔折射率: 109.5012 cm^3
• 极化性: 37.604137 Å^3
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 90.18 Å^2
• 可自由旋转的化学键: 2