7-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 551581
• 分子式: C17H23N9S
• 平均质量: 385.48982
• 单一同位素质量: 385.17971278
• SMILES: n1c(cc2n(c1N)cnn2)N1Cc2n(nc(c2)CN2CCSCC2)CCC1
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1CCCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C17H23N9S/c18-17-20-15(9-16-21-19-12-25(16)17)24-2-1-3-26-14(11-24)8-13(22-26)10-23-4-6-27-7-5-23/h8-9,12H,1-7,10-11H2,(H2,18,20)
• InChIKey: LDGIOWQMAMUDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[2-(4-thiomorpholinylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6162393
• LogD (pH = 7.4): -0.6293934
• Log P: -0.49663442
• 摩尔折射率: 122.9349 cm^3
• 极化性: 39.846798 Å^3
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.07
• 极化表面积: 93.4 Å^2
• 可自由旋转的化学键: 3