3-(2-amino-1,3-thiazol-4-yl)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 371303
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2nc(sc2)N)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1csc(n1)N
• InChI: InChI=1S/C19H27N5OS/c20-19-22-16(13-26-19)4-5-17(25)23-9-6-15(7-10-23)18-21-8-11-24(18)12-14-2-1-3-14/h8,11,13-15H,1-7,9-10,12H2,(H2,20,22)
• InChIKey: UFDJEISQDXJEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0656525
• LogD (pH = 7.4): 1.7757773
• Log P: 1.807124
• 摩尔折射率: 103.1719 cm^3
• 极化性: 39.274696 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6