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

• ChemBase编号: 600082
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(nc(c2)CC)C)CCC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6S/c1-3-16-9-18(23-14(2)22-16)24-7-4-5-15(10-24)19-20-6-8-25(19)11-17-12-26-13-21-17/h6,8-9,12-13,15H,3-5,7,10-11H2,1-2H3
• InChIKey: OWTMDLNHODGJCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0201482
• LogD (pH = 7.4): 3.1144183
• Log P: 3.3241124
• 摩尔折射率: 104.5404 cm^3
• 极化性: 38.9884 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: 1.46
• LOG S: -3.13
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5