N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 506367
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(nc(nc2c1CNC2)C)NCCC(c1occc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C20H21FN4O/c1-13-24-18-12-22-11-17(18)20(25-13)23-9-8-16(19-3-2-10-26-19)14-4-6-15(21)7-5-14/h2-7,10,16,22H,8-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: MGLQWAKUGXMZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.068678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2784685
• LogD (pH = 7.4): 2.88054
• Log P: 3.1934888
• 摩尔折射率: 100.4309 cm^3
• 极化性: 37.07068 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.19
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 6