4-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperazine-1-carbaldehyde

• ChemBase编号: 506595
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(c2c(nc1CN1CCN(C=O)CC1)cccc2)NCc1sccc1
• Canonical SMILES: O=CN1CCN(CC1)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C19H21N5OS/c25-14-24-9-7-23(8-10-24)13-18-21-17-6-2-1-5-16(17)19(22-18)20-12-15-4-3-11-26-15/h1-6,11,14H,7-10,12-13H2,(H,20,21,22)
• InChIKey: QBJHWBKQHROYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• 别名: 4-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 17.82289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.663277
• LogD (pH = 7.4): 2.736331
• Log P: 2.7373464
• 摩尔折射率: 104.6945 cm^3
• 极化性: 40.32133 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.69
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5