N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 651321
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(scc1CNC(=O)C1(N2CCCC2)CCCC1)c1ncccn1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H23N5OS/c24-17(18(6-1-2-7-18)23-10-3-4-11-23)21-12-14-13-25-16(22-14)15-19-8-5-9-20-15/h5,8-9,13H,1-4,6-7,10-12H2,(H,21,24)
• InChIKey: BLHAXWIJIAIAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.183147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8307673
• LogD (pH = 7.4): 0.94233924
• Log P: 2.1200662
• 摩尔折射率: 118.1252 cm^3
• 极化性: 37.49578 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.12
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5