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

• ChemBase编号: 451809
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCc1nc2c(n1CC)cccc2
• Canonical SMILES: CCn1c(CCNC(=O)C2=C(C)NC(=O)NC2C)nc2c1cccc2
• InChI: InChI=1S/C18H23N5O2/c1-4-23-14-8-6-5-7-13(14)22-15(23)9-10-19-17(24)16-11(2)20-18(25)21-12(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,24)(H2,20,21,25)
• InChIKey: AMRJRQNBTWYBPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.713934
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.28764302
• LogD (pH = 7.4): 0.4521237
• Log P: 0.4547298
• 摩尔折射率: 95.9659 cm^3
• 极化性: 37.400215 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.28
• LOG S: -3.64
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5