1-(2,6-diaminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 525510
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c20-15-11-16(23-18(21)22-15)24-8-6-19(7-9-24,17(25)26)27-14-5-4-12-2-1-3-13(12)10-14/h4-5,10-11H,1-3,6-9H2,(H,25,26)(H4,20,21,22,23)
• InChIKey: HOCLDQZERZPFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-diaminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,6-diaminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(2,6-diaminopyrimidin-4-yl)-4-(2,3-dihydro-1H-inden-5-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5430508
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.53792644
• LogD (pH = 7.4): 0.11837217
• Log P: 0.55071676
• 摩尔折射率: 104.1145 cm^3
• 极化性: 37.738483 Å^3
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.5
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 4