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

• ChemBase编号: 740514
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)cc(ncn1)N
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H19N5O3/c20-16-11-17(23-12-22-16)24-8-5-19(6-9-24,18(25)26)27-14-3-4-15-13(10-14)2-1-7-21-15/h1-4,7,10-12H,5-6,8-9H2,(H,25,26)(H2,20,22,23)
• InChIKey: QMTMKOQSWSIOHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3185985
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.22269242
• LogD (pH = 7.4): -0.53581154
• Log P: -0.20525484
• 摩尔折射率: 100.5082 cm^3
• 极化性: 38.528885 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