2-[(2-methylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 476500
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: n1c(c2c(nc1CN1C(C)CCCC1)cccc2)NCc1sccc1
• Canonical SMILES: CC1CCCCN1Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C20H24N4S/c1-15-7-4-5-11-24(15)14-19-22-18-10-3-2-9-17(18)20(23-19)21-13-16-8-6-12-25-16/h2-3,6,8-10,12,15H,4-5,7,11,13-14H2,1H3,(H,21,22,23)
• InChIKey: RUEXPPPCZVZYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 2-[(2-methylpiperidin-1-yl)methyl]-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• 别名: 2-[(2-methyl-1-piperidinyl)methyl]-N-(2-thienylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 17.822857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3491335
• LogD (pH = 7.4): 4.713531
• Log P: 4.858803
• 摩尔折射率: 105.4245 cm^3
• 极化性: 40.982037 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.0
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5