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

• ChemBase编号: 585937
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)c2c(nc(c3nc(sc3)C)nc2)O)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-11-5-3-4-6-23(11)13-8-22(9-13)18(25)14-7-19-16(21-17(14)24)15-10-26-12(2)20-15/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,19,21,24)
• InChIKey: FCKWGSSTQYIRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.591938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9020287
• LogD (pH = 7.4): 2.547704
• Log P: 2.9169846
• 摩尔折射率: 110.8578 cm^3
• 极化性: 38.495274 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.57
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3