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

• ChemBase编号: 494857
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(ncc2c1CCCC2NCc1n(ccn1)CC)c1cnccc1
• Canonical SMILES: CCn1ccnc1CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-2-25-10-9-21-18(25)13-22-16-6-3-7-17-15(16)12-23-19(24-17)14-5-4-8-20-11-14/h4-5,8-12,16,22H,2-3,6-7,13H2,1H3
• InChIKey: NTGFTMPBQPYXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-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): 0.39820227
• LogD (pH = 7.4): 1.7184548
• Log P: 1.8727195
• 摩尔折射率: 107.5222 cm^3
• 极化性: 37.858902 Å^3
• 极化表面积: 68.52 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: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.28
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4