5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 786416
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H26N6O/c1-14-16(12-22-19(23-14)24-9-3-2-4-10-24)18(26)25-11-5-6-15(13-25)17-20-7-8-21-17/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,20,21)
• InChIKey: OKDORGNOYXEUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7896516
• LogD (pH = 7.4): 1.5037618
• Log P: 1.5464984
• 摩尔折射率: 101.7399 cm^3
• 极化性: 37.659477 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3