N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide

• ChemBase编号: 578612
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)N(Cc2c(nn(c2)C)C)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C24H32N6O2/c1-6-32-20-9-10-22-21(12-20)17(3)25-24(26-22)30-11-7-8-18(15-30)23(31)28(4)13-19-14-29(5)27-16(19)2/h9-10,12,14,18H,6-8,11,13,15H2,1-5H3
• InChIKey: YJJZDEHXSLGLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(6-ethoxy-4-methylquinazolin-2-yl)-N-methylpiperidine-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6485865
• LogD (pH = 7.4): 2.6949067
• Log P: 2.6955302
• 摩尔折射率: 136.9294 cm^3
• 极化性: 48.437477 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -6.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4