1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 579386
• 分子式: C21H28N8O2S
• 平均质量: 456.56442
• 单一同位素质量: 456.20559318
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CC(C(=O)NCCSc2n(nnn2)C)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCC(C1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C21H28N8O2S/c1-4-31-16-7-8-18-17(12-16)14(2)23-20(24-18)29-10-5-6-15(13-29)19(30)22-9-11-32-21-25-26-27-28(21)3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,22,30)
• InChIKey: BUKVUKSRBNACKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidine-3-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.76

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.0136
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3758812
• LogD (pH = 7.4): 2.4215047
• Log P: 2.4221194
• 摩尔折射率: 137.9262 cm^3
• 极化性: 48.0318 Å^3
• 极化表面积: 110.95 Å^2