4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 838834
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H26N6O2/c1-3-6-20-17-21-11-15(12-22-17)13-23-8-4-18(5-9-23,16(25)26)24-10-7-19-14(24)2/h7,10-12H,3-6,8-9,13H2,1-2H3,(H,25,26)(H,20,21,22)
• InChIKey: OIIWPZZIOMVJEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9269736
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5085847
• LogD (pH = 7.4): -1.4310611
• Log P: -1.5170535
• 摩尔折射率: 100.615 cm^3
• 极化性: 37.597153 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -4.46
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 7