1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 659512
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(nc(cc1N1CCN(C(=O)COC)CCC1)C)Nc1cc(O)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(C)nc(n1)Nc1cccc(c1)O
• InChI: InChI=1S/C19H25N5O3/c1-14-11-17(22-19(20-14)21-15-5-3-6-16(25)12-15)23-7-4-8-24(10-9-23)18(26)13-27-2/h3,5-6,11-12,25H,4,7-10,13H2,1-2H3,(H,20,21,22)
• InChIKey: JKQWXEHUYNIYSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{2-[(3-hydroxyphenyl)amino]-6-methylpyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 3-({4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5791525
• LogD (pH = 7.4): 1.5920651
• Log P: 1.6586056
• 摩尔折射率: 104.1091 cm^3
• 极化性: 38.706497 Å^3
• 极化表面积: 90.82 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: 1.03
• LOG S: -2.99
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 5