2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 849354
• 分子式: C18H24N4S
• 平均质量: 328.47496
• 单一同位素质量: 328.17216779
• SMILES: N1(C(c2nccs2)CCC1)Cc1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C18H24N4S/c1-2-5-15(6-3-1)17-20-11-14(12-21-17)13-22-9-4-7-16(22)18-19-8-10-23-18/h8,10-12,15-16H,1-7,9,13H2
• InChIKey: IDGWDROABMZPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-cyclohexyl-5-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.450717
• LogD (pH = 7.4): 3.437605
• Log P: 3.488806
• 摩尔折射率: 93.5259 cm^3
• 极化性: 36.150867 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 2.53
• LOG S: -2.75
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4