N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 416917
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-22(18-13-24-21(25-14-18)17-8-5-11-23-12-17)26-19-9-4-10-20(19)28-15-16-6-2-1-3-7-16/h1-3,5-8,11-14,19-20H,4,9-10,15H2,(H,26,27)/t19-,20-/m1/s1
• InChIKey: SXSBPIQWPHSUDV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.171473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.692743
• LogD (pH = 7.4): 2.7009566
• Log P: 2.7010634
• 摩尔折射率: 117.0901 cm^3
• 极化性: 41.36111 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6