3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidine-1-carboxamide

• ChemBase编号: 400610
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)N)CCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C15H21N5O3/c1-9-17-12-8-20(7-11(12)14(22)18(9)2)13(21)10-4-3-5-19(6-10)15(16)23/h10H,3-8H2,1-2H3,(H2,16,23)
• InChIKey: GCUDJGNEWTVIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidine-1-carboxamide
• IUPAC传统名: 3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}piperidine-1-carboxamide
• 别名: 3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.453131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0253696
• LogD (pH = 7.4): -2.0253658
• Log P: -2.0253658
• 摩尔折射率: 83.9979 cm^3
• 极化性: 31.515614 Å^3
• 极化表面积: 99.31 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: 1
• Log P: -1.45
• LOG S: -1.6
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 1