2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(thiolan-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 737468
• 分子式: C16H15Cl2N3O2S
• 平均质量: 384.2802
• 单一同位素质量: 383.0262031
• SMILES: c1(C(=O)NC2CCSC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NC1CSCC1
• InChI: InChI=1S/C16H15Cl2N3O2S/c17-12-2-1-3-13(18)10(12)6-14-19-7-11(16(23)21-14)15(22)20-9-4-5-24-8-9/h1-3,7,9H,4-6,8H2,(H,20,22)(H,19,21,23)
• InChIKey: JTLDHRMPUYTXCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-(thiolan-3-yl)pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-(tetrahydro-3-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.86207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0906568
• LogD (pH = 7.4): 4.0905137
• Log P: 4.090659
• 摩尔折射率: 97.6894 cm^3
• 极化性: 36.875774 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.63
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4