2,3-dimethyl-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 368342
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(n(nc1)CCC)C)C2)C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H21N5O2/c1-5-6-21-10(2)12(7-17-21)16(23)20-8-13-14(9-20)18-11(3)19(4)15(13)22/h7H,5-6,8-9H2,1-4H3
• InChIKey: HNSCPNXKGCFCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(5-methyl-1-propylpyrazole-4-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20036708
• LogD (pH = 7.4): -0.20032227
• Log P: -0.2003217
• 摩尔折射率: 99.4739 cm^3
• 极化性: 32.197525 Å^3
• 极化表面积: 70.8 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: 0
• Log P: 0.34
• LOG S: -3.1
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3