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

• ChemBase编号: 653273
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CCC1CN(CCC1)C)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12-18-15-11-21(10-14(15)17(23)20(12)3)16(22)7-6-13-5-4-8-19(2)9-13/h13H,4-11H2,1-3H3
• InChIKey: SJYWDRDTITXZIG-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6071825
• LogD (pH = 7.4): -2.058115
• Log P: -0.36349818
• 摩尔折射率: 90.3031 cm^3
• 极化性: 34.29388 Å^3
• 极化表面积: 56.22 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: 0.97
• LOG S: -2.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3