(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one

• ChemBase编号: 571963
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)[C@H](Cc2nc[nH]c2)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C20H22N6O2/c1-28-16-4-2-13(3-5-16)6-19-23-8-14-10-26(11-18(14)25-19)20(27)17(21)7-15-9-22-12-24-15/h2-5,8-9,12,17H,6-7,10-11,21H2,1H3,(H,22,24)/t17-/m0/s1
• InChIKey: PZHHMJCWHMJOPI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-1-one
• 别名: (2S)-3-(1H-imidazol-4-yl)-1-[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-amine

理论计算性质

JChem

• Acid pKa: 13.09211
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3001895
• LogD (pH = 7.4): -0.09773012
• Log P: 0.4816729
• 摩尔折射率: 104.2277 cm^3
• 极化性: 40.035686 Å^3
• 极化表面积: 110.02 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: 6
• 质子供体: 2
• Log P: -0.23
• LOG S: -3.07
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 6