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

• ChemBase编号: 365417
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)[C@@H](CC(C)C)N)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)[C@@H](CC(C)C)N
• InChI: InChI=1S/C20H26N4O2/c1-13(2)8-17(21)20(25)24-11-15-10-22-19(23-18(15)12-24)9-14-4-6-16(26-3)7-5-14/h4-7,10,13,17H,8-9,11-12,21H2,1-3H3/t17-/m1/s1
• InChIKey: PACVJSBSVDAVTL-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5817536
• LogD (pH = 7.4): 1.1019831
• Log P: 2.1628935
• 摩尔折射率: 100.9053 cm^3
• 极化性: 39.141987 Å^3
• 极化表面积: 81.34 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.2
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6