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

• ChemBase编号: 844308
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CN(C(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C16H17ClN6O/c1-3-18-16-19-7-10(8-20-16)15(24)23(2)9-14-21-12-5-4-11(17)6-13(12)22-14/h4-8H,3,9H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: SJIWBUUEDZGMAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.367823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4640204
• LogD (pH = 7.4): 1.5428883
• Log P: 1.5440425
• 摩尔折射率: 94.1374 cm^3
• 极化性: 35.669216 Å^3
• 极化表面积: 86.8 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: 2.31
• LOG S: -3.69
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5