5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 553194
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H21N5O2/c1-11-5-6-16(26-11)13-7-14(23-22-13)17(25)24-9-12-8-20-18(19(2,3)4)21-15(12)10-24/h5-8H,9-10H2,1-4H3,(H,22,23)
• InChIKey: YADFCUFECNJGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-(5-methylfuran-2-yl)-2H-pyrazole
• 别名: 2-tert-butyl-6-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.655036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6602774
• LogD (pH = 7.4): 2.637794
• Log P: 2.6606097
• 摩尔折射率: 98.4356 cm^3
• 极化性: 37.611816 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.07
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3