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

• ChemBase编号: 462484
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)c(nc(nc1)C(C)C)C
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)C(C)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H27N5O/c1-6-26(21(27)16-12-22-20(13(2)3)23-15(16)5)10-9-19-24-17-8-7-14(4)11-18(17)25-19/h7-8,11-13H,6,9-10H2,1-5H3,(H,24,25)
• InChIKey: SFPPHYIYUZHPQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.00616
• LogD (pH = 7.4): 3.438807
• Log P: 3.4490108
• 摩尔折射率: 107.3507 cm^3
• 极化性: 41.629345 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.25
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6