N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 747789
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(nc(nc2c1CNC2)C)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)CCCO3)c2c(n1)CNC2
• InChI: InChI=1S/C17H20N4O/c1-11-20-15-10-18-9-14(15)17(21-11)19-8-12-4-5-16-13(7-12)3-2-6-22-16/h4-5,7,18H,2-3,6,8-10H2,1H3,(H,19,20,21)
• InChIKey: OZLGWTKHGWVTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.239185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24736202
• LogD (pH = 7.4): 1.8483534
• Log P: 2.1603172
• 摩尔折射率: 88.1208 cm^3
• 极化性: 32.73864 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -1.87
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3