N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 452309
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H24N4O/c1-11-9-15-13(3)20-18(21-16(15)10-12(11)2)22-7-5-14(6-8-22)17(23)19-4/h9-10,14H,5-8H2,1-4H3,(H,19,23)
• InChIKey: WCQKVHHOPHCFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-(4,6,7-trimethylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-methyl-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.619955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.655418
• LogD (pH = 7.4): 2.8566499
• Log P: 2.8599494
• 摩尔折射率: 92.9498 cm^3
• 极化性: 35.850006 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2