5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 528823
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: N1(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C19H18N4O3S/c1-11-21-15(10-27-11)17-20-9-14(18(24)22-17)19(25)23-7-6-16(23)12-4-3-5-13(8-12)26-2/h3-5,8-10,16H,6-7H2,1-2H3,(H,20,22,24)
• InChIKey: VULUJDGTEZQGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.577949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3131187
• LogD (pH = 7.4): 3.3128421
• Log P: 3.313122
• 摩尔折射率: 112.2191 cm^3
• 极化性: 38.7602 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4