methyl (2S,4R)-4-(dimethylamino)-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase编号: 509176
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)c2c3c(n(nc3)C(C)C)nc(c2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(C)nc2c1cnn2C(C)C)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-11(2)24-17-15(9-20-24)14(7-12(3)21-17)18(25)23-10-13(22(4)5)8-16(23)19(26)27-6/h7,9,11,13,16H,8,10H2,1-6H3/t13-,16+/m1/s1
• InChIKey: NKMFMFMGBUJCJK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0127897
• LogD (pH = 7.4): -0.23952082
• Log P: 0.575199
• 摩尔折射率: 112.9002 cm^3
• 极化性: 39.446835 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5