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

• ChemBase编号: 584981
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: C1(=C(NC(=O)NC1c1c(OC)cccc1)C)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: COc1ccccc1C1NC(=O)NC(=C1C(=O)N(Cc1nncn1CC)C)C
• InChI: InChI=1S/C19H24N6O3/c1-5-25-11-20-23-15(25)10-24(3)18(26)16-12(2)21-19(27)22-17(16)13-8-6-7-9-14(13)28-4/h6-9,11,17H,5,10H2,1-4H3,(H2,21,22,27)
• InChIKey: GGEGOAKUYWOALE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.620562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7139118
• LogD (pH = 7.4): -0.7137966
• Log P: -0.7137928
• 摩尔折射率: 106.7509 cm^3
• 极化性: 39.335056 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.9
• LOG S: -2.77
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6