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

• ChemBase编号: 638567
• 分子式: C20H26N6S
• 平均质量: 382.52564
• 单一同位素质量: 382.19396586
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc(nc(c2)CCC)C)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H26N6S/c1-3-5-17-10-19(24-15(2)23-17)25-8-4-6-16(11-25)20-21-7-9-26(20)12-18-13-27-14-22-18/h7,9-10,13-14,16H,3-6,8,11-12H2,1-2H3
• InChIKey: PBARIRJMCLSPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-4-propyl-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): 1.4732378
• LogD (pH = 7.4): 3.542072
• Log P: 3.7443516
• 摩尔折射率: 109.1414 cm^3
• 极化性: 40.826206 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.69
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6