5-ethyl-2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 412103
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(N2CC(c3n(Cc4ncsc4)ccn3)CCC2)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)c1nccn1Cc1ncsc1)C
• InChI: InChI=1S/C20H26N6S/c1-4-18-14(2)23-15(3)24-20(18)25-8-5-6-16(10-25)19-21-7-9-26(19)11-17-12-27-13-22-17/h7,9,12-13,16H,4-6,8,10-11H2,1-3H3
• InChIKey: XOYAHEWMAHSOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-ethyl-2,4-dimethyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 5-ethyl-2,4-dimethyl-6-{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): 1.3779187
• LogD (pH = 7.4): 3.4052196
• Log P: 3.5951886
• 摩尔折射率: 109.5557 cm^3
• 极化性: 40.75076 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: 1.92
• LOG S: -3.63
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5