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

• ChemBase编号: 563313
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCc1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C19H21N7O2/c1-9-4-5-12-13(6-9)25-14(24-12)7-20-18(27)15-10(2)23-19(28)26-17(15)16-11(3)21-8-22-16/h4-6,8,17H,7H2,1-3H3,(H,20,27)(H,21,22)(H,24,25)(H2,23,26,28)
• InChIKey: XWGOHWMKKPGSKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.659546
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -1.5442568
• LogD (pH = 7.4): -0.59126234
• Log P: -0.54877913
• 摩尔折射率: 103.9502 cm^3
• 极化性: 40.057323 Å^3
• 极化表面积: 127.59 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: 5
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 127.59 Å^2
• 可自由旋转的化学键: 4