methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine

• ChemBase编号: 596214
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12n(nc(c1)CN(Cc1sc(cc1)C)C)CCCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1cc2n(n1)CCCN(C2)c1ccncc1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H25N5S/c1-16-4-5-20(26-16)15-23(2)13-17-12-19-14-24(10-3-11-25(19)22-17)18-6-8-21-9-7-18/h4-9,12H,3,10-11,13-15H2,1-2H3
• InChIKey: AQWCOEORDLCEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylthiophen-2-yl)methyl]{[5-(pyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-2-thienyl)-N-{[5-(4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54033875
• LogD (pH = 7.4): 2.1268406
• Log P: 3.1304703
• 摩尔折射率: 119.1989 cm^3
• 极化性: 40.57244 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5