2-methyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 576101
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c1-12-19-16-11-21(10-15(16)18(22)20-12)9-13-6-7-23-17-5-3-2-4-14(17)8-13/h2-5,13H,6-11H2,1H3,(H,19,20,22)
• InChIKey: WXXSBYVSBHYOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9230053
• LogD (pH = 7.4): 0.7494061
• Log P: 1.0027196
• 摩尔折射率: 89.4816 cm^3
• 极化性: 34.060818 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.9
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2