1-(2-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 591941
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c20-18-22-9-5-16(23-18)24-10-6-19(7-11-24,17(25)26)27-14-3-4-15-13(12-14)2-1-8-21-15/h1-5,8-9,12H,6-7,10-11H2,(H,25,26)(H2,20,22,23)
• InChIKey: NNDJWQHIKFKMAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(2-aminopyrimidin-4-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3436022
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.3624223
• LogD (pH = 7.4): 0.08019802
• Log P: 0.3823035
• 摩尔折射率: 100.1407 cm^3
• 极化性: 38.53291 Å^3
• 极化表面积: 114.46 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: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.15
• 极化表面积: 114.46 Å^2
• 可自由旋转的化学键: 4