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

• ChemBase编号: 395192
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cncnc1CCC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H21N3O2S/c1-3-4-15-14(9-17-11-18-15)16(21)19(7-8-20)10-13-6-5-12(2)22-13/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3
• InChIKey: RWJZUEMDCNNAJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2173
• LogD (pH = 7.4): 2.2173157
• Log P: 2.217316
• 摩尔折射率: 88.2646 cm^3
• 极化性: 33.00163 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.37
• LOG S: -2.7
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7