2-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 329677
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: Cn1c(CCCNC(=O)c2c(C)nc3n2cccn3)nc2c1cccc2
• InChI: InChI=1S/C19H20N6O/c1-13-17(25-12-6-11-21-19(25)22-13)18(26)20-10-5-9-16-23-14-7-3-4-8-15(14)24(16)2/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,20,26)
• InChIKey: VMBHOJVHGYUVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.7632917
• Log P: 0.7662303
• 摩尔折射率: 100.4349 cm^3
• 极化性: 38.205666 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.80902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5819485

Provided by Chembridge

• Log P: 2.22
• LOG S: -4.75
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1