4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 688594
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-3-9-24(12-15-20-8-10-23(15)2)18(26)13-11-21-16(22-17(13)25)14-6-4-5-7-19-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,21,22,25)
• InChIKey: NHRWJXXKJNVZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1-methylimidazol-2-yl)methyl]-N-propyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.34

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.606957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0408418
• LogD (pH = 7.4): 2.5934947
• Log P: 2.6120596
• 摩尔折射率: 107.8344 cm^3
• 极化性: 36.92097 Å^3
• 极化表面积: 97.03 Å^2