N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 478387
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCn1nnc2c1cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCCn2nnc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N6O3/c1-20-13(10-14(23)21(2)16(20)25)15(24)17-8-5-9-22-12-7-4-3-6-11(12)18-19-22/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,24)
• InChIKey: IXIYGXNIOAQXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.024278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.050190255
• LogD (pH = 7.4): -0.05018595
• Log P: -0.050185885
• 摩尔折射率: 101.9574 cm^3
• 极化性: 34.87603 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.29
• 极化表面积: 103.81 Å^2
• 可自由旋转的化学键: 5