2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 438100
• 分子式: C19H22F3N5OS
• 平均质量: 425.4710896
• 单一同位素质量: 425.14971601
• SMILES: c12=NCCCn1c(CC(=O)NC1CN(c3ncc(C(F)(F)F)cc3)CCC1)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N5OS/c20-19(21,22)13-4-5-16(24-10-13)26-7-1-3-14(11-26)25-17(28)9-15-12-29-18-23-6-2-8-27(15)18/h4-5,10,12,14H,1-3,6-9,11H2,(H,25,28)
• InChIKey: UKEQYHOCKMDLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.820269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61408794
• LogD (pH = 7.4): 1.9644916
• Log P: 2.0568817
• 摩尔折射率: 108.5089 cm^3
• 极化性: 39.373535 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -7.09
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4