5-(propan-2-yl)-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 480339
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(C(C)C)cncn1
• Canonical SMILES: CC(c1cncnc1N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C19H24N6S/c1-14(2)17-8-20-12-22-19(17)24-6-3-4-15(9-24)18-21-5-7-25(18)10-16-11-26-13-23-16/h5,7-8,11-15H,3-4,6,9-10H2,1-2H3
• InChIKey: YYMWPXFZOHUMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-isopropyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-isopropyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0726364
• LogD (pH = 7.4): 3.0121841
• Log P: 3.1158643
• 摩尔折射率: 104.8884 cm^3
• 极化性: 39.064682 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5