4-ethyl-2-(piperidin-1-yl)-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 391543
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1c(nc(cc1N1CCC(c2n(ccn2)C(C)C)CC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H34N6/c1-4-19-16-20(25-22(24-19)27-11-6-5-7-12-27)26-13-8-18(9-14-26)21-23-10-15-28(21)17(2)3/h10,15-18H,4-9,11-14H2,1-3H3
• InChIKey: JFWMEBOIAQZWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-(piperidin-1-yl)-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-(piperidin-1-yl)pyrimidine
• 别名: 4-ethyl-6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8801023
• LogD (pH = 7.4): 4.023467
• Log P: 4.492695
• 摩尔折射率: 116.4552 cm^3
• 极化性: 43.149075 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5