6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 565647
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCCc1sccc1C)C
• InChI: InChI=1S/C17H21N5O2S/c1-9-5-7-25-12(9)4-6-18-16(23)13-10(2)21-17(24)22-15(13)14-11(3)19-8-20-14/h5,7-8,15H,4,6H2,1-3H3,(H,18,23)(H,19,20)(H2,21,22,24)
• InChIKey: SGEYOQKSAXBEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-6-(5-methyl-3H-imidazol-4-yl)-N-[2-(3-methylthiophen-2-yl)ethyl]-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-N-[2-(3-methyl-2-thienyl)ethyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4514475
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.4276977
• LogD (pH = 7.4): 0.25583014
• Log P: 0.2933388
• 摩尔折射率: 97.468 cm^3
• 极化性: 36.279057 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5