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

• ChemBase编号: 684109
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CN(CC(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O/c1-25(12-16-7-9-22-10-8-16)15-20(27)26-13-18-11-23-21(24-19(18)14-26)17-5-3-2-4-6-17/h2-11H,12-15H2,1H3
• InChIKey: SEHOFYACTKXNCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-4-ylmethyl)amino]-1-{2-phenyl-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-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethanone
• 别名: N-methyl-2-oxo-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-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): 0.5706896
• LogD (pH = 7.4): 1.8335028
• Log P: 1.9422557
• 摩尔折射率: 114.8644 cm^3
• 极化性: 40.56408 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.14
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5