N-[(2-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 477175
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(ncc2c1CCCC2NCc1c(OC)cccc1)c1cnccc1
• Canonical SMILES: COc1ccccc1CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-26-20-10-3-2-6-15(20)13-23-18-8-4-9-19-17(18)14-24-21(25-19)16-7-5-11-22-12-16/h2-3,5-7,10-12,14,18,23H,4,8-9,13H2,1H3
• InChIKey: SOSRHNQUHDYSSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-(2-methoxybenzyl)-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5409949
• LogD (pH = 7.4): 2.3039854
• Log P: 3.0808048
• 摩尔折射率: 112.0583 cm^3
• 极化性: 39.97554 Å^3
• 极化表面积: 59.93 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.72
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4