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

• ChemBase编号: 534777
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1c(c3c([nH]1)c(ccc3C)C)C)C2)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1Cc2c(C1)nc(n(c2=O)C)C
• InChI: InChI=1S/C20H22N4O2/c1-10-6-7-11(2)17-16(10)12(3)18(22-17)20(26)24-8-14-15(9-24)21-13(4)23(5)19(14)25/h6-7,22H,8-9H2,1-5H3
• InChIKey: NKGRVIMUJXJDIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1839905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8519479
• LogD (pH = 7.4): 1.8519537
• Log P: 1.8519539
• 摩尔折射率: 102.2358 cm^3
• 极化性: 38.629475 Å^3
• 极化表面积: 68.77 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1