2-amino-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 645465
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1ccc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-13-7-8-15(26-13)12-23(9-10-24)18(25)16-11-21-19(20)22-17(16)14-5-3-2-4-6-14/h2-8,11,24H,9-10,12H2,1H3,(H2,20,21,22)
• InChIKey: HKBNDHQPWONUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.370872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8225527
• LogD (pH = 7.4): 2.8237615
• Log P: 2.823777
• 摩尔折射率: 103.8558 cm^3
• 极化性: 39.613953 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6