diethyl({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 623116
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC1c1nccs1)CC
• InChI: InChI=1S/C19H24N6OS/c1-3-23(4-2)12-14-10-21-17-15(11-22-25(17)13-14)19(26)24-8-5-6-16(24)18-20-7-9-27-18/h7,9-11,13,16H,3-6,8,12H2,1-2H3
• InChIKey: KFJHVQTVTIOVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1445924
• LogD (pH = 7.4): 0.6159995
• Log P: 1.6801639
• 摩尔折射率: 117.1196 cm^3
• 极化性: 39.99243 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.87
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6