2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 474781
• 分子式: C18H20Cl2N4O2
• 平均质量: 395.283
• 单一同位素质量: 394.09633126
• SMILES: c1(C(=O)N2CCN(CCC2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H20Cl2N4O2/c1-23-6-3-7-24(9-8-23)18(26)13-11-21-16(22-17(13)25)10-12-14(19)4-2-5-15(12)20/h2,4-5,11H,3,6-10H2,1H3,(H,21,22,25)
• InChIKey: QYTAEOACERIMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-5-(4-methyl-1,4-diazepane-1-carbonyl)pyrimidin-4-ol
• 别名: 2-(2,6-dichlorobenzyl)-5-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.860732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5808237
• LogD (pH = 7.4): 3.243918
• Log P: 3.6353846
• 摩尔折射率: 103.7599 cm^3
• 极化性: 38.997105 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.73
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3