N-butyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 362668
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCCC)CCC1
• Canonical SMILES: CCCCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C20H28N4O2/c1-4-5-10-21-19(25)15-7-6-11-24(13-15)20-22-14(2)17-9-8-16(26-3)12-18(17)23-20/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: SBVIOHXUPSSEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-butyl-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-butyl-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.412015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.974458
• LogD (pH = 7.4): 3.1524112
• Log P: 3.155242
• 摩尔折射率: 103.0502 cm^3
• 极化性: 40.358883 Å^3
• 极化表面积: 67.35 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: 4.13
• LOG S: -5.11
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3