N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 528719
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c2c([nH]c1CCCNC(=O)c1cnc(nc1)NCC)ccc(c2C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H24N6O/c1-4-20-19-22-10-14(11-23-19)18(26)21-9-5-6-16-24-15-8-7-12(2)13(3)17(15)25-16/h7-8,10-11H,4-6,9H2,1-3H3,(H,21,26)(H,24,25)(H,20,22,23)
• InChIKey: HVWYZIUFAXAJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.577566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6047938
• LogD (pH = 7.4): 2.2465184
• Log P: 2.2688384
• 摩尔折射率: 103.9727 cm^3
• 极化性: 39.15577 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7