N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 398376
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H18N4O2/c1-17-16-18-8-12(9-19-16)15(22)20(13-5-6-13)10-11-3-2-4-14(21)7-11/h2-4,7-9,13,21H,5-6,10H2,1H3,(H,17,18,19)
• InChIKey: PGLSXFIMRSCJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(methylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3856187
• LogD (pH = 7.4): 1.3816088
• Log P: 1.3857644
• 摩尔折射率: 85.5386 cm^3
• 极化性: 31.203146 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -1.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5