6-(cyclohex-3-en-1-ylmethyl)-4-(4-methoxyphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 378618
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(nc(nc1c1ccc(cc1)OC)N)CN(C2)CC1CC=CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(N)nc2c1CN(C2)CC1CCC=CC1
• InChI: InChI=1S/C20H24N4O/c1-25-16-9-7-15(8-10-16)19-17-12-24(11-14-5-3-2-4-6-14)13-18(17)22-20(21)23-19/h2-3,7-10,14H,4-6,11-13H2,1H3,(H2,21,22,23)
• InChIKey: UBIZFEKSDIEQBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclohex-3-en-1-ylmethyl)-4-(4-methoxyphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-(cyclohex-3-en-1-ylmethyl)-4-(4-methoxyphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(cyclohex-3-en-1-ylmethyl)-4-(4-methoxyphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.361593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1830987
• LogD (pH = 7.4): 2.8684683
• Log P: 3.3014574
• 摩尔折射率: 102.0328 cm^3
• 极化性: 39.572025 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 3.33
• LOG S: -3.49
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4