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

• ChemBase编号: 630240
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCCCn1cncc1)C
• InChI: InChI=1S/C16H19N5O2S/c1-11-13(14(20-16(23)19-11)12-4-2-9-24-12)15(22)18-5-3-7-21-8-6-17-10-21/h2,4,6,8-10,14H,3,5,7H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: OTMZDRCMQFOCQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.611144
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7320683
• LogD (pH = 7.4): -0.26789942
• Log P: -0.1992315
• 摩尔折射率: 92.3309 cm^3
• 极化性: 34.603394 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.43
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6