5-fluoro-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 862461
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: n1c(c(cnc1NCc1nc2c([nH]1)cc(cc2)OC)F)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C17H19FN6O2/c1-25-11-2-3-13-14(8-11)22-15(21-13)10-20-17-19-9-12(18)16(23-17)24-4-6-26-7-5-24/h2-3,8-9H,4-7,10H2,1H3,(H,21,22)(H,19,20,23)
• InChIKey: HRQRJVFUTYBKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 5-fluoro-N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 5-fluoro-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.414077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3957665
• LogD (pH = 7.4): 1.7484429
• Log P: 1.754229
• 摩尔折射率: 96.2084 cm^3
• 极化性: 36.110443 Å^3
• 极化表面积: 88.19 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: 2.42
• LOG S: -3.88
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5