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

• ChemBase编号: 685893
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C1(=C(NC(=O)NC1c1cc(O)ccc1)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccc(c1)O)C(=O)NCCCn1nc(nc1C)C)C
• InChI: InChI=1S/C19H24N6O3/c1-11-16(17(23-19(28)21-11)14-6-4-7-15(26)10-14)18(27)20-8-5-9-25-13(3)22-12(2)24-25/h4,6-7,10,17,26H,5,8-9H2,1-3H3,(H,20,27)(H2,21,23,28)
• InChIKey: LBNNVWVTEYBXPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.388205
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.10562757
• LogD (pH = 7.4): -0.109052934
• Log P: -0.10461954
• 摩尔折射率: 116.713 cm^3
• 极化性: 39.1829 Å^3
• 极化表面积: 121.17 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: 5
• 质子供体: 4
• Log P: 0.27
• LOG S: -2.96
• 极化表面积: 121.17 Å^2
• 可自由旋转的化学键: 6