3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 551125
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1cscc1)C
• InChI: InChI=1S/C18H26N4O2S/c1-14-11-15(2)22(18(24)19-14)7-5-17(23)21(9-8-20(3)4)12-16-6-10-25-13-16/h6,10-11,13H,5,7-9,12H2,1-4H3
• InChIKey: LEQSZKULVHTEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(dimethylamino)ethyl]-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9398758
• LogD (pH = 7.4): -0.18448423
• Log P: 0.9143826
• 摩尔折射率: 102.4082 cm^3
• 极化性: 38.4726 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.87
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8