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

• ChemBase编号: 547098
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: c1(ncc(CN2CC(Cn3c(ncc3)C)CCC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1nccn1CC1CCCN(C1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-17-21-7-11-26(17)16-18-6-5-8-24(14-18)15-19-12-22-20(23-13-19)25-9-3-2-4-10-25/h7,11-13,18H,2-6,8-10,14-16H2,1H3
• InChIKey: MZSQVBOWBHSJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-({3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)-2-(piperidin-1-yl)pyrimidine
• 别名: 5-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}methyl)-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): -1.1424729
• LogD (pH = 7.4): 1.1761236
• Log P: 2.168639
• 摩尔折射率: 106.314 cm^3
• 极化性: 39.934135 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.47
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5