2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase编号: 792400
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(c2nc(c3cc(C(=O)O)ccn3)ccn2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H18N4O2/c23-17(24)12-5-7-19-16(9-12)15-6-8-20-18(21-15)22-10-13-3-1-2-4-14(13)11-22/h1-2,5-9,13-14H,3-4,10-11H2,(H,23,24)/t13-,14+
• InChIKey: OKLMBJMTVVTXAA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]pyrimidin-4-yl}pyridine-4-carboxylic acid
• 别名: 2-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]pyrimidin-4-yl}isonicotinic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.6467774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9869068
• LogD (pH = 7.4): -0.4525824
• Log P: 2.6091
• 摩尔折射率: 91.589 cm^3
• 极化性: 35.09658 Å^3
• 极化表面积: 79.21 Å^2