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

• ChemBase编号: 468569
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H30N4O/c1-6-16-20-10-14-11-23(12-15(14)21-16)17(24)7-13-8-18(2,3)22-19(4,5)9-13/h10,13,22H,6-9,11-12H2,1-5H3
• InChIKey: BAKYEKSSRRVPIW-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-(2,2,6,6-tetramethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethanone
• 别名: 2-ethyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6527922
• LogD (pH = 7.4): -1.1485059
• Log P: 1.704057
• 摩尔折射率: 95.9406 cm^3
• 极化性: 37.354816 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3