N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 761602
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)NCC2(c3ccccc3)CCOCC2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21(18-14-24-20(25-15-18)17-6-10-23-11-7-17)26-16-22(8-12-28-13-9-22)19-4-2-1-3-5-19/h1-7,10-11,14-15H,8-9,12-13,16H2,(H,26,27)
• InChIKey: DXMLPCJKFYSWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.131639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.109415
• LogD (pH = 7.4): 2.1113443
• Log P: 2.1113696
• 摩尔折射率: 117.7382 cm^3
• 极化性: 41.362263 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.53
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5