2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 673515
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCC1OCCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCC1CCCCO1
• InChI: InChI=1S/C17H20N4O3/c22-16(23)12-4-7-18-15(11-12)14-6-9-20-17(21-14)19-8-5-13-3-1-2-10-24-13/h4,6-7,9,11,13H,1-3,5,8,10H2,(H,22,23)(H,19,20,21)
• InChIKey: ANERFSWFQDSDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(oxan-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6772037
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.075793415
• LogD (pH = 7.4): -1.3637252
• Log P: 1.621868
• 摩尔折射率: 90.0747 cm^3
• 极化性: 34.92521 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.92
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6