2-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 611502
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N5O2/c1-15-4-6-17(7-5-15)19-13-26(14-20(19)25(2)3)22(29)18-11-24-27-12-16(8-9-28)10-23-21(18)27/h4-7,10-12,19-20,28H,8-9,13-14H2,1-3H3/t19-,20+/m0/s1
• InChIKey: DYRHRKPBRXEQGN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.726032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3442743
• LogD (pH = 7.4): 0.3990929
• Log P: 1.5656718
• 摩尔折射率: 124.3546 cm^3
• 极化性: 42.658966 Å^3
• 极化表面积: 73.97 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: -1.23
• LOG S: -2.33
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5