2-amino-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 499512
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nc(cc1C(=O)NCCCn1c(ncc1)C)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCCCn1ccnc1C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)9-13-10-14(21-16(17)20-13)15(23)19-5-4-7-22-8-6-18-12(22)3/h6,8,10-11H,4-5,7,9H2,1-3H3,(H,19,23)(H2,17,20,21)
• InChIKey: BBYCMRUBYGXCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[3-(2-methylimidazol-1-yl)propyl]-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1464815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.166339E-4
• LogD (pH = 7.4): 0.7682254
• Log P: 1.0132073
• 摩尔折射率: 90.5864 cm^3
• 极化性: 33.521076 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 1.6
• LOG S: -2.87
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7