N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 678777
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C17H19N5O3/c1-10-5-6-11-12(7-10)19-14(18-11)9-20(2)16(24)13-8-15(23)22(4)17(25)21(13)3/h5-8H,9H2,1-4H3,(H,18,19)
• InChIKey: BYWHYUWGJNCSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N,1,3-trimethyl-N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,6-dioxopyrimidine-4-carboxamide
• 别名: N,1,3-trimethyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.739442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18553004
• LogD (pH = 7.4): 0.4525059
• Log P: 0.4574163
• 摩尔折射率: 92.5749 cm^3
• 极化性: 35.64822 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 92.99 Å^2
• 可自由旋转的化学键: 3