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

• ChemBase编号: 826259
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2sccc2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC1c1cccs1)CC
• InChI: InChI=1S/C19H23N5OS/c1-3-22(4-2)12-14-10-20-18-15(11-21-24(18)13-14)19(25)23-8-7-16(23)17-6-5-9-26-17/h5-6,9-11,13,16H,3-4,7-8,12H2,1-2H3
• InChIKey: GIJUHGITZQUCME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63305724
• LogD (pH = 7.4): 1.1273719
• Log P: 2.191534
• 摩尔折射率: 114.7544 cm^3
• 极化性: 39.011246 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.03
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6