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

• ChemBase编号: 319140
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c20-16-11-17(22-12-21-16)23-8-6-19(7-9-23,18(24)25)26-15-5-4-13-2-1-3-14(13)10-15/h4-5,10-12H,1-3,6-9H2,(H,24,25)(H2,20,21,22)
• InChIKey: VZMOWSFAPWZMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.494945
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.679399
• LogD (pH = 7.4): 0.31375355
• Log P: 0.6903898
• 摩尔折射率: 99.4681 cm^3
• 极化性: 36.58367 Å^3
• 极化表面积: 101.57 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: 2
• Log P: 2.73
• LOG S: -3.72
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 4