3-[methyl({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol

• ChemBase编号: 650531
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c2c(nc(n1)C)CNC2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)CNC2
• InChI: InChI=1S/C17H22N4O/c1-12-19-15-11-18-10-14(15)17(20-12)21(2)9-8-16(22)13-6-4-3-5-7-13/h3-7,16,18,22H,8-11H2,1-2H3
• InChIKey: LMLBGTBOORXHDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• IUPAC传统名: 3-[methyl({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl})amino]-1-phenylpropan-1-ol
• 别名: 3-[methyl(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08408933
• LogD (pH = 7.4): 1.6826905
• Log P: 1.9918872
• 摩尔折射率: 88.8097 cm^3
• 极化性: 33.487926 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -0.98
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5