1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 355818
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: N1(C(=O)CCc2cc(no2)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C16H19ClN4O2/c1-16(2,3)15-18-7-10-8-21(9-12(10)19-15)14(22)5-4-11-6-13(17)20-23-11/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: JNCCGVWRZJFDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-(3-chloro-1,2-oxazol-5-yl)propan-1-one
• 别名: 2-tert-butyl-6-[3-(3-chloroisoxazol-5-yl)propanoyl]-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): 2.7688277
• LogD (pH = 7.4): 2.7688634
• Log P: 2.768864
• 摩尔折射率: 88.5579 cm^3
• 极化性: 33.111984 Å^3
• 极化表面积: 72.12 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: 0.76
• LOG S: -2.29
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4