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

• ChemBase编号: 695862
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-13-12-14(2)23(18(26)20-13)11-8-17(25)19-9-5-10-24-16-7-4-3-6-15(16)21-22-24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,25)
• InChIKey: MGHLQSIYGITEAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4805353
• LogD (pH = 7.4): 0.48053992
• Log P: 0.48053998
• 摩尔折射率: 109.9445 cm^3
• 极化性: 38.044666 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7