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

• ChemBase编号: 430893
• 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(C(=O)C1CN(C(C)C)CCC1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)C1CCCN(C1)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)19-6-4-5-12(7-19)16(22)20-8-13-14(9-20)17-11(3)18-15(13)21/h10,12H,4-9H2,1-3H3,(H,17,18,21)
• InChIKey: SQVNVKUYEBZZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.060456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7728693
• LogD (pH = 7.4): -2.5563216
• Log P: -1.2447997
• 摩尔折射率: 85.3207 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2