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

• ChemBase编号: 502632
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)N(C)C)CCC1)C2)C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-18-14-10-22(9-13(14)16(24)20(11)4)15(23)12-6-5-7-21(8-12)17(25)19(2)3/h12H,5-10H2,1-4H3
• InChIKey: VVHQOONKPBAPEM-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}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5780164
• LogD (pH = 7.4): -1.5780137
• Log P: -1.5780137
• 摩尔折射率: 93.7913 cm^3
• 极化性: 35.173233 Å^3
• 极化表面积: 76.53 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: 0.25
• LOG S: -3.26
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 1