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

• ChemBase编号: 579628
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)CC)CC1)Cc1ncsc1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H22N6S/c1-2-15-9-17(21-12-20-15)23-6-3-14(4-7-23)18-19-5-8-24(18)10-16-11-25-13-22-16/h5,8-9,11-14H,2-4,6-7,10H2,1H3
• InChIKey: IWQUMUXSLSMFRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{4-[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): 1.1377833
• LogD (pH = 7.4): 2.4109101
• Log P: 2.5468535
• 摩尔折射率: 100.07 cm^3
• 极化性: 37.226658 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: 1.15
• LOG S: -2.77
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5