3-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 749603
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(nc(cc(n1)C)NCC1CS(=O)(=O)CC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCC2CCS(=O)(=O)C2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H19N3O3S/c1-11-8-15(17-9-12-6-7-23(21,22)10-12)19-16(18-11)13-4-2-3-5-14(13)20/h2-5,8,12,20H,6-7,9-10H2,1H3,(H,17,18,19)
• InChIKey: PYZLDMHGMURJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-1λ^6-thiolane-1,1-dione
• 别名: 2-(4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.358914
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1049825
• LogD (pH = 7.4): 1.1035085
• Log P: 1.2842646
• 摩尔折射率: 101.1613 cm^3
• 极化性: 34.98388 Å^3
• 极化表面积: 92.18 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -0.92
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 4