N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethylpyrazin-2-amine

• ChemBase编号: 667009
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cnc1C)C)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nc(C)cnc1C
• InChI: InChI=1S/C17H21N3O2/c1-11-8-18-12(2)17(20-11)19-9-13-6-14-4-5-15(21-3)7-16(14)22-10-13/h4-5,7-8,13H,6,9-10H2,1-3H3,(H,19,20)
• InChIKey: YDHQNXTWHCKHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethylpyrazin-2-amine
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,6-dimethylpyrazin-2-amine
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3,6-dimethylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.489027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.497856
• LogD (pH = 7.4): 1.4986552
• Log P: 1.4986655
• 摩尔折射率: 86.3697 cm^3
• 极化性: 32.554565 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.56
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 4