1-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 430301
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)COC)CCN(Cc2cnc(nc2)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-26-14-18(25)24-8-2-7-23(9-10-24)13-15-11-21-19(22-12-15)16-3-5-17(20)6-4-16/h3-6,11-12H,2,7-10,13-14H2,1H3
• InChIKey: MXEFNOHGFMDFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21139242
• LogD (pH = 7.4): 1.6800914
• Log P: 1.8781357
• 摩尔折射率: 113.121 cm^3
• 极化性: 39.95305 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 2.19
• LOG S: -3.8
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5