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

• ChemBase编号: 573305
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(ncc2c1CCCC2NCc1cnc(nc1)CC)c1cnccc1
• Canonical SMILES: CCc1ncc(cn1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H22N6/c1-2-19-23-10-14(11-24-19)9-22-17-6-3-7-18-16(17)13-25-20(26-18)15-5-4-8-21-12-15/h4-5,8,10-13,17,22H,2-3,6-7,9H2,1H3
• InChIKey: RGAOLWVWVRJLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethylpyrimidin-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(2-ethylpyrimidin-5-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(2-ethyl-5-pyrimidinyl)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): 0.07266056
• LogD (pH = 7.4): 1.8292012
• Log P: 2.5123284
• 摩尔折射率: 111.5107 cm^3
• 极化性: 39.260128 Å^3
• 极化表面积: 76.48 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: 0.47
• LOG S: -3.79
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4