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

• ChemBase编号: 343683
• 分子式: C19H21Cl2N3O3
• 平均质量: 410.29434
• 单一同位素质量: 409.09599691
• SMILES: c1(C(=O)N2CCC(CC2)OCC)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CCOC1CCN(CC1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H21Cl2N3O3/c1-2-27-12-6-8-24(9-7-12)19(26)14-11-22-17(23-18(14)25)10-13-15(20)4-3-5-16(13)21/h3-5,11-12H,2,6-10H2,1H3,(H,22,23,25)
• InChIKey: LDSIVRKVYUBYJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.856153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9989986
• LogD (pH = 7.4): 3.9988534
• Log P: 3.999001
• 摩尔折射率: 106.0685 cm^3
• 极化性: 40.030266 Å^3
• 极化表面积: 75.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.21
• 极化表面积: 75.55 Å^2