N-(6-methylpyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 495863
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1Nc1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H19N5/c1-13-10-11-18(24-23-13)21-16-8-5-9-17-15(16)12-20-19(22-17)14-6-3-2-4-7-14/h2-4,6-7,10-12,16H,5,8-9H2,1H3,(H,21,24)
• InChIKey: BDJMTJJVYQQLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-(6-methylpyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-(6-methylpyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• Acid pKa: 17.158829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9710212
• LogD (pH = 7.4): 3.00057
• Log P: 3.0009599
• 摩尔折射率: 107.3092 cm^3
• 极化性: 36.094234 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.06
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3