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

• ChemBase编号: 344418
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCc2n(c(nn2)C(C)C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCn2c(CC1)nnc2C(C)C)C
• InChI: InChI=1S/C16H21N7O/c1-9(2)14-20-19-12-5-6-22(7-8-23(12)14)15-13-10(3)21-24-16(13)18-11(4)17-15/h9H,5-8H2,1-4H3
• InChIKey: LGBMUNFPYVUAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-[1,2]oxazolo[5,4-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}-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidine
• 别名: 7-(3,6-dimethylisoxazolo[5,4-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): 1.7958078
• LogD (pH = 7.4): 1.7977071
• Log P: 1.7977313
• 摩尔折射率: 92.7824 cm^3
• 极化性: 33.544483 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -4.39
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 2