1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 678164
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-2-18-20-9-15-11-23(12-16(15)21-18)19(24)13-22-7-8-25-17-6-4-3-5-14(17)10-22/h3-6,9H,2,7-8,10-13H2,1H3
• InChIKey: BMAZKCNBCXBHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: 4-[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8064031
• LogD (pH = 7.4): 1.5834894
• Log P: 1.6120434
• 摩尔折射率: 95.3557 cm^3
• 极化性: 36.575237 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3