N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 511180
• 分子式: C18H26N4O2S2
• 平均质量: 394.55464
• 单一同位素质量: 394.14971809
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N(Cc1sc(cc1)C)CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)C(Sc1nc(C)cc(=O)[nH]1)C)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H26N4O2S2/c1-12-10-16(23)20-18(19-12)26-14(3)17(24)22(9-8-21(4)5)11-15-7-6-13(2)25-15/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20,23)
• InChIKey: XOXJZLHOVVAWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(5-methylthiophen-2-yl)methyl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[(5-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.8962965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10102669
• LogD (pH = 7.4): 1.6381016
• Log P: 2.2533445
• 摩尔折射率: 110.0077 cm^3
• 极化性: 41.491997 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 8