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

• ChemBase编号: 765335
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(n[nH]c1)C1CCCCC1)C2)C)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H23N5O2/c1-11-20-15-10-23(9-14(15)17(24)22(11)2)18(25)13-8-19-21-16(13)12-6-4-3-5-7-12/h8,12H,3-7,9-10H2,1-2H3,(H,19,21)
• InChIKey: MVIRVBBSAZSBCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-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: 11.135721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8418706
• LogD (pH = 7.4): 0.8419023
• Log P: 0.84198296
• 摩尔折射率: 95.6293 cm^3
• 极化性: 35.222553 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2