N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 650392
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1ccc(cc1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H24N4O/c1-4-26(15-17-5-7-18(8-6-17)16(2)3)22(27)20-13-24-21(25-14-20)19-9-11-23-12-10-19/h5-14,16H,4,15H2,1-3H3
• InChIKey: MAYDAWYCABLUEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(4-isopropylphenyl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-ethyl-N-(4-isopropylbenzyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7148004
• LogD (pH = 7.4): 3.716719
• Log P: 3.7167435
• 摩尔折射率: 118.4003 cm^3
• 极化性: 41.33379 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6