2-methyl-5-propyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 857414
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(N2CC(c3n(ccn3)Cc3ncccc3)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nccn1Cc1ccccn1)C
• InChI: InChI=1S/C22H28N6/c1-3-7-18-14-25-17(2)26-22(18)27-12-6-8-19(15-27)21-24-11-13-28(21)16-20-9-4-5-10-23-20/h4-5,9-11,13-14,19H,3,6-8,12,15-16H2,1-2H3
• InChIKey: TVGHKKSSGXZISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-5-propyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-5-propyl-4-{3-[1-(pyridin-2-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): 2.294044
• LogD (pH = 7.4): 3.9016032
• Log P: 4.0266204
• 摩尔折射率: 112.1999 cm^3
• 极化性: 42.152557 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