N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 778257
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(CN1CCN(CC1)c1ncccn1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H24N6OS/c25-16(19-8-5-17-22-14-3-1-4-15(14)26-17)13-23-9-11-24(12-10-23)18-20-6-2-7-21-18/h2,6-7H,1,3-5,8-13H2,(H,19,25)
• InChIKey: USBVFXOYAYUIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.905503
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8179188
• LogD (pH = 7.4): 1.2754331
• Log P: 1.2858877
• 摩尔折射率: 102.1934 cm^3
• 极化性: 38.453793 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.48
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6