N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 677996
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N6O2/c25-17(13-11-20-18(21-12-13)24-7-9-26-10-8-24)19-6-5-16-22-14-3-1-2-4-15(14)23-16/h1-4,11-12H,5-10H2,(H,19,25)(H,22,23)
• InChIKey: UJQDHHCSYJRKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7865341
• LogD (pH = 7.4): 1.0094451
• Log P: 1.0132917
• 摩尔折射率: 97.696 cm^3
• 极化性: 37.440308 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 1.3
• LOG S: -2.88
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5