N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 346998
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-3-19-17-20-9-11(10-21-17)16(25)24(2)7-6-15-22-13-5-4-12(18)8-14(13)23-15/h4-5,8-10H,3,6-7H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: FREOFSZYLNMJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-(ethylamino)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.704252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6288772
• LogD (pH = 7.4): 1.7787114
• Log P: 1.7810551
• 摩尔折射率: 98.8368 cm^3
• 极化性: 37.507607 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.05
• LOG S: -2.71
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6