6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 758879
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H21N3O4S/c1-18-12(10-14(21)19(2)17(18)24)16(23)20-7-5-11(6-8-20)15(22)13-4-3-9-25-13/h3-4,9-11,15,22H,5-8H2,1-2H3
• InChIKey: WLFUMUKDTQMOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-({4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}carbonyl)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33587867
• LogD (pH = 7.4): 0.33587888
• Log P: 0.33587906
• 摩尔折射率: 94.3986 cm^3
• 极化性: 35.574062 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.43
• 极化表面积: 84.54 Å^2
• 可自由旋转的化学键: 3