2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 414317
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(N2[C@H]3C[C@H](NC3)C2)nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C15H15N5O2/c21-14(22)9-1-3-16-13(5-9)12-2-4-17-15(19-12)20-8-10-6-11(20)7-18-10/h1-5,10-11,18H,6-8H2,(H,21,22)/t10-,11-/m0/s1
• InChIKey: DEOFDIJQDGCIQE-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.308331
• LogD (pH = 7.4): -1.3069044
• Log P: -1.3052161
• 摩尔折射率: 79.5806 cm^3
• 极化性: 31.3461 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5885842
• 质子受体: 7

Provided by Chembridge

• 质子供体: 2
• Log P: 0.9
• LOG S: -2.14
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6