N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-6-methyl-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 511429
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCCc1cc(O)nc(n1)C)C
• InChI: InChI=1S/C17H19N5O3S/c1-9-14(15(22-17(25)19-9)12-4-3-7-26-12)16(24)18-6-5-11-8-13(23)21-10(2)20-11/h3-4,7-8,15H,5-6H2,1-2H3,(H,18,24)(H2,19,22,25)(H,20,21,23)
• InChIKey: RABYZUNNUANEOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.855239
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.80235165
• LogD (pH = 7.4): 0.80235046
• Log P: 0.8023652
• 摩尔折射率: 97.8979 cm^3
• 极化性: 36.56675 Å^3
• 极化表面积: 116.24 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: 5
• 质子供体: 4
• Log P: -0.26
• LOG S: -3.01
• 极化表面积: 116.24 Å^2
• 可自由旋转的化学键: 5