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

• ChemBase编号: 484528
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C(=O)c1nc(nc(c1)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1[nH]c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C17H19N5O/c1-10-5-6-13-14(7-10)21-16(20-13)9-22(4)17(23)15-8-11(2)18-12(3)19-15/h5-8H,9H2,1-4H3,(H,20,21)
• InChIKey: XRLSAEYMPOPPLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.83659
• LogD (pH = 7.4): 2.104999
• Log P: 2.109928
• 摩尔折射率: 88.3293 cm^3
• 极化性: 34.259468 Å^3
• 极化表面积: 74.77 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: 1.66
• LOG S: -2.87
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3