2-(2-{[2-(pyridin-3-yloxy)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 460796
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O3/c1-12(26-14-3-2-6-19-11-14)10-22-18-21-8-5-15(23-18)16-9-13(17(24)25)4-7-20-16/h2-9,11-12H,10H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: HJMWEDHSASRESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(pyridin-3-yloxy)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(pyridin-3-yloxy)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(pyridin-3-yloxy)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6451757
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.2099433
• LogD (pH = 7.4): -1.3217015
• Log P: 0.87804544
• 摩尔折射率: 95.1677 cm^3
• 极化性: 36.969234 Å^3
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.33
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 7