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

• ChemBase编号: 785684
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-19(2,3)18-20-9-13-10-23(12-15(13)22-18)17(25)16-6-5-14(26-16)11-24-8-4-7-21-24/h4-9H,10-12H2,1-3H3
• InChIKey: CJKQHHAVWNUIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2212915
• LogD (pH = 7.4): 2.2214434
• Log P: 2.2214453
• 摩尔折射率: 108.3503 cm^3
• 极化性: 36.26613 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.35
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4