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

• ChemBase编号: 550194
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(nn(c1)CC)C)CNC1c2c(nc(nc2)c2cnccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CNC1CCCc2c1cnc(n2)c1cccnc1)C
• InChI: InChI=1S/C20H24N6/c1-3-26-13-16(14(2)25-26)11-22-18-7-4-8-19-17(18)12-23-20(24-19)15-6-5-9-21-10-15/h5-6,9-10,12-13,18,22H,3-4,7-8,11H2,1-2H3
• InChIKey: WTGJDOHRQASKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-[(1-ethyl-3-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): -0.41705644
• LogD (pH = 7.4): 1.3463769
• Log P: 2.1701279
• 摩尔折射率: 123.8386 cm^3
• 极化性: 39.61388 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: 0.76
• LOG S: -4.17
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4