N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 569656
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(18-14-24-21(25-15-18)17-10-12-23-13-11-17)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-3,6-7,10-15,19-20H,4-5,8-9H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: LWROJBAJOIERQA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclohexyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclohexyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.4101508
• LogD (pH = 7.4): 3.412079
• Log P: 3.4121041
• 摩尔折射率: 115.5324 cm^3
• 极化性: 40.681606 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.242793
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4