2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-1H-indole

• ChemBase编号: 540588
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]c2c(c1)cc(cc2)C
• InChI: InChI=1S/C18H18N4O/c1-3-17-19-8-13-9-22(10-16(13)21-17)18(23)15-7-12-6-11(2)4-5-14(12)20-15/h4-8,20H,3,9-10H2,1-2H3
• InChIKey: VBHAGSJNXFLSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-1H-indole
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-1H-indole
• 别名: 2-ethyl-6-[(5-methyl-1H-indol-2-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.573235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.589632
• LogD (pH = 7.4): 2.5897079
• Log P: 2.5897114
• 摩尔折射率: 89.4956 cm^3
• 极化性: 34.49639 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2