N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 537958
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2sc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H29N5OS/c1-15-12-20-17(3)24-23(26-21(20)13-16(15)2)28-9-5-8-27(10-11-28)14-19-6-7-22(30-19)25-18(4)29/h6-7,12-13H,5,8-11,14H2,1-4H3,(H,25,29)
• InChIKey: PBNFDVYKPUKBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.176045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7984954
• LogD (pH = 7.4): 3.586463
• Log P: 4.3182454
• 摩尔折射率: 124.2899 cm^3
• 极化性: 47.453384 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4