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

• ChemBase编号: 763913
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C17H21N5O2/c1-9-5-6-12-13(7-9)21-14(20-12)8-22(4)16(23)15-10(2)18-17(24)19-11(15)3/h5-7,10H,8H2,1-4H3,(H,20,21)(H2,18,19,24)
• InChIKey: VEQVRDFSURORHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.696903
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.10243632
• LogD (pH = 7.4): 0.3694181
• Log P: 0.37433052
• 摩尔折射率: 91.5591 cm^3
• 极化性: 35.55991 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3