2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 641424
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C18H23N5OS/c1-12-20-14(11-25-12)10-22-5-7-23(8-6-22)18-15(17(19)24)9-13-3-2-4-16(13)21-18/h9,11H,2-8,10H2,1H3,(H2,19,24)
• InChIKey: WLDGGTFHKOUWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83022374
• LogD (pH = 7.4): 1.6045978
• Log P: 1.6252387
• 摩尔折射率: 99.9686 cm^3
• 极化性: 37.201267 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4