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

• ChemBase编号: 376845
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1cnc(nc1)c1cccs1)C
• InChI: InChI=1S/C19H24N6S/c1-23(2)13-16-9-17-14-24(6-4-7-25(17)22-16)12-15-10-20-19(21-11-15)18-5-3-8-26-18/h3,5,8-11H,4,6-7,12-14H2,1-2H3
• InChIKey: HPCNEFJGMBSYIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6240722
• LogD (pH = 7.4): 1.4110945
• Log P: 1.9044904
• 摩尔折射率: 127.8764 cm^3
• 极化性: 40.85555 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5