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

• ChemBase编号: 607324
• 分子式: C21H33N5S
• 平均质量: 387.58522
• 单一同位素质量: 387.24566708
• SMILES: c12n(nc(c1)CN(Cc1c(ccs1)C)C)CCCN(C2)CC1CNCCC1
• Canonical SMILES: CN(Cc1sccc1C)Cc1nn2c(c1)CN(CCC2)CC1CCCNC1
• InChI: InChI=1S/C21H33N5S/c1-17-6-10-27-21(17)16-24(2)14-19-11-20-15-25(8-4-9-26(20)23-19)13-18-5-3-7-22-12-18/h6,10-11,18,22H,3-5,7-9,12-16H2,1-2H3
• InChIKey: IWMFOTXJMOYXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(piperidin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylthiophen-2-yl)methyl]{[5-(piperidin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-1-(3-methyl-2-thienyl)-N-{[5-(3-piperidinylmethyl)-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: 1
• LogD (pH = 5.5): -3.5733752
• LogD (pH = 7.4): -0.6260557
• Log P: 2.4704988
• 摩尔折射率: 125.7178 cm^3
• 极化性: 44.11523 Å^3
• 极化表面积: 36.33 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: 1
• Log P: 2.33
• LOG S: -3.01
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 6