1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 638108
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12=NCCCn1c(CC(=O)N1CCC(c3cc(n[nH]3)C(C)C)CC1)cs2
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C19H27N5OS/c1-13(2)16-11-17(22-21-16)14-4-8-23(9-5-14)18(25)10-15-12-26-19-20-6-3-7-24(15)19/h11-14H,3-10H2,1-2H3,(H,21,22)
• InChIKey: DZIWJQKHGRRRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 3-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18747282
• LogD (pH = 7.4): 1.3535384
• Log P: 1.4429077
• 摩尔折射率: 107.7669 cm^3
• 极化性: 40.258102 Å^3
• 极化表面积: 64.59 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.82
• 极化表面积: 64.59 Å^2
• 可自由旋转的化学键: 4