2-amino-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 837980
• 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)CCO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1nccn1C
• InChI: InChI=1S/C18H20N6O2/c1-23-8-7-20-15(23)12-24(9-10-25)17(26)14-11-21-18(19)22-16(14)13-5-3-2-4-6-13/h2-8,11,25H,9-10,12H2,1H3,(H2,19,21,22)
• InChIKey: IDLZVARCRMEEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10637573
• LogD (pH = 7.4): 0.4257327
• Log P: 0.44340724
• 摩尔折射率: 99.0881 cm^3
• 极化性: 37.778908 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.75
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6