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

• ChemBase编号: 689690
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c12n(nc(c1)CN(CCc1c(ncs1)C)C)CCCN(C2)c1ccncc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C20H26N6S/c1-16-20(27-15-22-16)6-11-24(2)13-17-12-19-14-25(9-3-10-26(19)23-17)18-4-7-21-8-5-18/h4-5,7-8,12,15H,3,6,9-11,13-14H2,1-2H3
• InChIKey: XDAJQPUBTWDNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[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[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(pyridin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-{[5-(4-pyridinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1445473
• LogD (pH = 7.4): 0.62864465
• Log P: 1.7829916
• 摩尔折射率: 121.7021 cm^3
• 极化性: 41.45727 Å^3
• 极化表面积: 50.08 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: 1.27
• LOG S: -2.06
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6