4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 852736
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C18H25N5O/c1-7-23-12(3)15(11(2)21-23)16(24)22-9-13-8-19-17(18(4,5)6)20-14(13)10-22/h8H,7,9-10H2,1-6H3
• InChIKey: JHFKGOGPRPRIEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethyl-3,5-dimethylpyrazole
• 别名: 2-tert-butyl-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)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): 2.270928
• LogD (pH = 7.4): 2.2714114
• Log P: 2.2714176
• 摩尔折射率: 105.9591 cm^3
• 极化性: 35.15144 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3