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

• ChemBase编号: 832051
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)c(OC)ccc2)F)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C17H21FN4O2/c1-22(2)16-13(18)9-20-17(21-16)19-8-11-7-12-5-4-6-14(23-3)15(12)24-10-11/h4-6,9,11H,7-8,10H2,1-3H3,(H,19,20,21)
• InChIKey: LEMGDQLTRKLVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.143244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4832284
• LogD (pH = 7.4): 2.6741617
• Log P: 2.6772914
• 摩尔折射率: 92.7558 cm^3
• 极化性: 33.556255 Å^3

Provided by Chembridge

• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.07