5-fluoro-N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 685376
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: n1c(c(cnc1NCC1Cc2c(OCC1)cccc2)F)NC
• Canonical SMILES: CNc1nc(NCC2CCOc3c(C2)cccc3)ncc1F
• InChI: InChI=1S/C16H19FN4O/c1-18-15-13(17)10-20-16(21-15)19-9-11-6-7-22-14-5-3-2-4-12(14)8-11/h2-5,10-11H,6-9H2,1H3,(H2,18,19,20,21)
• InChIKey: ZXHWPIBRCSEMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4-methyl-N2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~-methyl-N~2~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.255156
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3763196
• LogD (pH = 7.4): 2.5988948
• Log P: 2.6027088
• 摩尔折射率: 86.7576 cm^3
• 极化性: 31.013746 Å^3
• 极化表面积: 59.07 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.4
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4