2-(ethylamino)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 549150
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1sccc1C)C
• InChI: InChI=1S/C14H18N4OS/c1-4-15-14-16-7-11(8-17-14)13(19)18(3)9-12-10(2)5-6-20-12/h5-8H,4,9H2,1-3H3,(H,15,16,17)
• InChIKey: DYNOPIORBRPVSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[(3-methyl-2-thienyl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.320478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0067887
• LogD (pH = 7.4): 2.0068748
• Log P: 2.0068758
• 摩尔折射率: 83.0262 cm^3
• 极化性: 29.9087 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.19
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5