methyl({[5-(pyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 652038
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c12n(nc(c1)CN(Cc1nccs1)C)CCCN(C(=O)c1nccnc1)C2
• Canonical SMILES: CN(Cc1nccs1)Cc1nn2c(c1)CN(CCC2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H21N7OS/c1-23(13-17-21-5-8-27-17)11-14-9-15-12-24(6-2-7-25(15)22-14)18(26)16-10-19-3-4-20-16/h3-5,8-10H,2,6-7,11-13H2,1H3
• InChIKey: FNVQMOBLRDERID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(pyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(pyrazine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(2-pyrazinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.53300595
• LogD (pH = 7.4): -0.34127098
• Log P: -0.33818617
• 摩尔折射率: 113.7024 cm^3
• 极化性: 38.87876 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.09
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5