N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 721679
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(nc(nc2c1CNC2)C)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C15H19N5O/c1-10-18-13-8-16-7-11(13)15(19-10)20-14(9-21-2)12-5-3-4-6-17-12/h3-6,14,16H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: DWCLVWXZGHKDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.227217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0263549
• LogD (pH = 7.4): 0.5747035
• Log P: 0.88526404
• 摩尔折射率: 81.8567 cm^3
• 极化性: 30.82355 Å^3
• 极化表面积: 71.96 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: 2
• Log P: -0.63
• LOG S: 0.55
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 5