1,3-dimethyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 466802
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: n12c(nnc1CCN(c1c3c(n(nc3C)C)ncn1)CC2)C(C)C
• Canonical SMILES: Cc1nn(c2c1c(ncn2)N1CCn2c(CC1)nnc2C(C)C)C
• InChI: InChI=1S/C16H22N8/c1-10(2)14-20-19-12-5-6-23(7-8-24(12)14)16-13-11(3)21-22(4)15(13)17-9-18-16/h9-10H,5-8H2,1-4H3
• InChIKey: UQZOCGJYJBHMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-1,3-dimethylpyrazolo[3,4-d]pyrimidine
• 别名: 7-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3047384
• LogD (pH = 7.4): 1.0453023
• Log P: 1.0722756
• 摩尔折射率: 105.6194 cm^3
• 极化性: 34.323635 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.0
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2