4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-cyclopropylpyrimidine

• ChemBase编号: 343581
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: N1(c2cc(C3CC3)ncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc(c1)C1CC1)(C)C
• InChI: InChI=1S/C17H21N5/c1-17(2,3)16-18-7-12-8-22(9-14(12)21-16)15-6-13(11-4-5-11)19-10-20-15/h6-7,10-11H,4-5,8-9H2,1-3H3
• InChIKey: VPRKXQHTKLOPDL-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]pyrimidin-6-yl}-6-cyclopropylpyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-cyclopropylpyrimidine
• 别名: 2-tert-butyl-6-(6-cyclopropylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4282553
• LogD (pH = 7.4): 3.6989205
• Log P: 3.7037845
• 摩尔折射率: 87.0912 cm^3
• 极化性: 32.430077 Å^3
• 极化表面积: 54.8 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: 1.47
• LOG S: -2.61
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3