5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase编号: 753915
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-21-8-5-9-22(11-10-21)18(24)15-12-19-16(20-17(15)23)13-25-14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,19,20,23)
• InChIKey: XHVFRFXTXJXZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
• 别名: 5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.575873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1647684
• LogD (pH = 7.4): 1.8140756
• Log P: 2.1890304
• 摩尔折射率: 95.3905 cm^3
• 极化性: 35.95787 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4