N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 341898
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c1-12-11-13(2)22(17(25)19-12)9-7-16(24)18-8-10-23-15-6-4-3-5-14(15)20-21-23/h3-6,11H,7-10H2,1-2H3,(H,18,24)
• InChIKey: ZOEWLGHXYSLOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.515344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42057568
• LogD (pH = 7.4): 0.42058018
• Log P: 0.42058024
• 摩尔折射率: 105.0791 cm^3
• 极化性: 36.205463 Å^3
• 极化表面积: 92.48 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: 1
• Log P: 0.88
• LOG S: -2.43
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6