1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)azepan-4-amine

• ChemBase编号: 587682
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCc2sccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NCc1cccs1
• InChI: InChI=1S/C21H26N4S/c1-15-7-8-19-16(2)23-21(24-20(19)13-15)25-10-3-5-17(9-11-25)22-14-18-6-4-12-26-18/h4,6-8,12-13,17,22H,3,5,9-11,14H2,1-2H3
• InChIKey: UUYJZNGGMVIQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)azepan-4-amine
• IUPAC传统名: 1-(4,7-dimethylquinazolin-2-yl)-N-(thiophen-2-ylmethyl)azepan-4-amine
• 别名: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2-thienylmethyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3238873
• LogD (pH = 7.4): 2.6126463
• Log P: 4.6551595
• 摩尔折射率: 109.1113 cm^3
• 极化性: 42.66779 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.86
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4