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

• ChemBase编号: 603740
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(nc(c2)C)CCC)CCC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H28N6/c1-3-5-20-25-17(2)14-21(26-20)27-12-4-6-19(16-27)22-24-11-13-28(22)15-18-7-9-23-10-8-18/h7-11,13-14,19H,3-6,12,15-16H2,1-2H3
• InChIKey: PHFFTEIJSYTXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-propyl-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-2-propyl-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-2-propyl-6-{3-[1-(pyridin-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): 1.2546781
• LogD (pH = 7.4): 3.588435
• Log P: 3.7971616
• 摩尔折射率: 112.2983 cm^3
• 极化性: 42.14878 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: 2.28
• LOG S: -2.59
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6