[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 639368
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: c12c(C(=O)N3C[C@H]([C@H](C3)CO)CN(CCN(C)C)C)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C21H34N6O2/c1-14-9-15(2)27-20(22-14)19(16(3)23-27)21(29)26-11-17(18(12-26)13-28)10-25(6)8-7-24(4)5/h9,17-18,28H,7-8,10-13H2,1-6H3/t17-,18-/m1/s1
• InChIKey: MEQGGXKFRGXIPQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1912365
• LogD (pH = 7.4): -2.575375
• Log P: -0.5138429
• 摩尔折射率: 126.868 cm^3
• 极化性: 43.728077 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -2.03
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7