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

• ChemBase编号: 547576
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c20-18-22-15(11-16(25)23-18)24-8-5-19(6-9-24,17(26)27)28-13-3-4-14-12(10-13)2-1-7-21-14/h1-4,7,10-11H,5-6,8-9H2,(H,26,27)(H3,20,22,23,25)
• InChIKey: UUBBNIORIBQLOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.468732
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 0.32654974
• LogD (pH = 7.4): -0.97819597
• Log P: 1.0691202
• 摩尔折射率: 102.4351 cm^3
• 极化性: 39.16049 Å^3
• 极化表面积: 134.69 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: 7
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.79
• 极化表面积: 134.69 Å^2
• 可自由旋转的化学键: 4