N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 354759
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(nc(cc1NC)C)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CNc1nc(NCC2COc3c(C2)cccc3OC)nc(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-11-7-15(18-2)21-17(20-11)19-9-12-8-13-5-4-6-14(22-3)16(13)23-10-12/h4-7,12H,8-10H2,1-3H3,(H2,18,19,20,21)
• InChIKey: WKUQWBWBJHTNNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,6-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~4~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.010153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19906195
• LogD (pH = 7.4): 1.3630531
• Log P: 2.030694
• 摩尔折射率: 92.8961 cm^3
• 极化性: 33.77455 Å^3
• 极化表面积: 68.3 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: 2.22
• LOG S: -3.39
• 极化表面积: 68.3 Å^2
• 可自由旋转的化学键: 5