4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methyl-2-propylpyrimidine

• ChemBase编号: 849102
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: N1(c2nc(nc(c2)C)CCC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCCc1nc(C)cc(n1)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C16H21N5/c1-4-6-15-18-11(3)7-16(20-15)21-9-12-8-17-14(5-2)19-13(12)10-21/h7-8H,4-6,9-10H2,1-3H3
• InChIKey: MFMRACQWQVKYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-methyl-2-propylpyrimidine
• 别名: 2-ethyl-6-(6-methyl-2-propylpyrimidin-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): 2.3246498
• LogD (pH = 7.4): 3.4504995
• Log P: 3.5314176
• 摩尔折射率: 84.4688 cm^3
• 极化性: 31.241821 Å^3
• 极化表面积: 54.8 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: 1.53
• LOG S: -2.57
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4