2-(ethylamino)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 419742
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C13H17N5OS/c1-4-14-13-16-7-10(8-17-13)12(19)18(3)9(2)11-15-5-6-20-11/h5-9H,4H2,1-3H3,(H,14,16,17)
• InChIKey: XIPLDJWGJFMFGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.316531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8810426
• LogD (pH = 7.4): 0.88129336
• Log P: 0.8812966
• 摩尔折射率: 80.1244 cm^3
• 极化性: 29.146662 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.97
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5