1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 586316
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12n(nc(c1)C(=O)N1CCN(Cc3sccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H23N5OS/c1-14-11-15(2)24-18(20-14)12-17(21-24)19(25)23-7-4-6-22(8-9-23)13-16-5-3-10-26-16/h3,5,10-12H,4,6-9,13H2,1-2H3
• InChIKey: GLTDOOZSRYGECJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 5,7-dimethyl-2-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12128722
• LogD (pH = 7.4): 1.7971519
• Log P: 2.2121806
• 摩尔折射率: 114.4326 cm^3
• 极化性: 38.862003 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.66
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3