2,3-dimethyl-6-(1-methylazepane-2-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 695871
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1N(C)CCCCC1)C2)C)C
• Canonical SMILES: CN1CCCCCC1C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-17-13-10-20(9-12(13)15(21)19(11)3)16(22)14-7-5-4-6-8-18(14)2/h14H,4-10H2,1-3H3
• InChIKey: HUROXYUNKCFFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(1-methylazepane-2-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(1-methylazepane-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(1-methyl-2-azepanyl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9329896
• LogD (pH = 7.4): -1.1655248
• Log P: -0.16285829
• 摩尔折射率: 85.395 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 1