3-butyl-1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 841908
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Cn1c(=O)n(c(n1)CCCC)CC)C2)C)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H26N6O3/c1-5-7-8-15-20-24(18(27)23(15)6-2)11-16(25)22-9-13-14(10-22)19-12(3)21(4)17(13)26/h5-11H2,1-4H3
• InChIKey: CRXKXTWQZNULBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-one
• 别名: 6-[(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.467696
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.025945732
• LogD (pH = 7.4): -0.025944028
• Log P: -0.025944002
• 摩尔折射率: 100.4551 cm^3
• 极化性: 37.7511 Å^3
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.11
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 6