2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase编号: 388478
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(n1C)cccc2)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H19N5O3/c1-19(15(23)10-21-14(22)7-8-17-16(21)24)9-13-18-11-5-3-4-6-12(11)20(13)2/h3-6H,7-10H2,1-2H3,(H,17,24)
• InChIKey: IASOEDUPORITOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• 别名: 2-(2,6-dioxotetrahydropyrimidin-1(2H)-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.398689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6568811
• LogD (pH = 7.4): -0.56488603
• Log P: -0.563565
• 摩尔折射率: 86.0892 cm^3
• 极化性: 34.0559 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.31
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4