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

• ChemBase编号: 780554
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H23N5O/c1-17(2,3)15-19-9-13-10-22(11-14(13)21-15)16(24)18(5-6-18)12-23-8-4-7-20-23/h4,7-9H,5-6,10-12H2,1-3H3
• InChIKey: PNFPHIMDGPUZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}cyclopropyl)methyl]pyrazole
• 别名: 2-tert-butyl-6-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-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): 2.3657274
• LogD (pH = 7.4): 2.3658946
• Log P: 2.3658965
• 摩尔折射率: 102.2704 cm^3
• 极化性: 34.871582 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.17
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4