N-methyl-N-[2-(morpholin-4-yl)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 581473
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1cnc(nc1)c1ccccc1)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-15(23-8-10-25-11-9-23)14-22(2)19(24)17-12-20-18(21-13-17)16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3
• InChIKey: KHOZCFDELXECPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(morpholin-4-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(morpholin-4-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-methyl-N-(2-morpholin-4-ylpropyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93366086
• LogD (pH = 7.4): 1.735073
• Log P: 1.7656791
• 摩尔折射率: 108.5176 cm^3
• 极化性: 37.87275 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 0.64
• LOG S: -2.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5