2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one

• ChemBase编号: 700351
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CN(Cc1ccncc1)C)C
• InChI: InChI=1S/C19H25N5O/c1-14(2)8-18-21-9-16-11-24(12-17(16)22-18)19(25)13-23(3)10-15-4-6-20-7-5-15/h4-7,9,14H,8,10-13H2,1-3H3
• InChIKey: MXWCPEDGHJFPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.104439884
• LogD (pH = 7.4): 1.3673024
• Log P: 1.476056
• 摩尔折射率: 97.8542 cm^3
• 极化性: 37.56761 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.94
• LOG S: -1.18
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6