N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 389321
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(ncc2c1CCCC2NCc1cc2c(cc1C)OCO2)c1cnccc1
• Canonical SMILES: Cc1cc2OCOc2cc1CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-14-8-20-21(28-13-27-20)9-16(14)11-24-18-5-2-6-19-17(18)12-25-22(26-19)15-4-3-7-23-10-15/h3-4,7-10,12,18,24H,2,5-6,11,13H2,1H3
• InChIKey: RKJILRHIVWQGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.631748
• LogD (pH = 7.4): 2.3616648
• Log P: 3.4637947
• 摩尔折射率: 116.4032 cm^3
• 极化性: 41.66419 Å^3
• 极化表面积: 69.16 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 4