N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 489456
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(ncc2c1CCCC2NCc1cn(nc1)C)c1cnccc1
• Canonical SMILES: Cn1ncc(c1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H20N6/c1-24-12-13(9-22-24)8-20-16-5-2-6-17-15(16)11-21-18(23-17)14-4-3-7-19-10-14/h3-4,7,9-12,16,20H,2,5-6,8H2,1H3
• InChIKey: FWTMQFZSLIFPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(1-methyl-1H-pyrazol-4-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): -0.929295
• LogD (pH = 7.4): 0.83391005
• Log P: 1.6196158
• 摩尔折射率: 114.4985 cm^3
• 极化性: 36.007553 Å^3
• 极化表面积: 68.52 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: 0.01
• LOG S: -3.37
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4