2-methyl-6-[3-(1-methylpiperidin-3-yl)propanoyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 385881
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c12c(nc([nH]c1=O)C)CN(C2)C(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H24N4O2/c1-11-17-14-10-20(9-13(14)16(22)18-11)15(21)6-5-12-4-3-7-19(2)8-12/h12H,3-10H2,1-2H3,(H,17,18,22)
• InChIKey: JCFGNWCELBKJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8239446
• LogD (pH = 7.4): -2.2727876
• Log P: -1.1083674
• 摩尔折射率: 85.4064 cm^3
• 极化性: 32.456524 Å^3
• 极化表面积: 65.01 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: 0.71
• LOG S: -2.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3