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

• ChemBase编号: 652466
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N(CC(N1CCOCC1)C)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H25N5O2/c1-15(24-8-10-26-11-9-24)14-23(2)18(25)16-12-20-19(21-13-16)22-17-6-4-3-5-7-17/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,20,21,22)
• InChIKey: SWTFWTAIYUKERL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.81398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8246715
• LogD (pH = 7.4): 1.6503587
• Log P: 1.6831588
• 摩尔折射率: 101.5387 cm^3
• 极化性: 38.33306 Å^3
• 极化表面积: 70.59 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: 0.24
• LOG S: -3.31
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6