2-phenyl-N-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 817998
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC1CCNCC1
• Canonical SMILES: N1CCC(CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H24N4/c1-2-5-14(6-3-1)19-21-13-16-17(7-4-8-18(16)23-19)22-15-9-11-20-12-10-15/h1-3,5-6,13,15,17,20,22H,4,7-12H2
• InChIKey: VKWJVBIJSHEJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-phenyl-N-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-phenyl-N-piperidin-4-yl-5,6,7,8-tetrahydroquinazolin-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.015654
• LogD (pH = 7.4): -0.77539593
• Log P: 2.4110227
• 摩尔折射率: 103.2958 cm^3
• 极化性: 36.94832 Å^3
• 极化表面积: 49.84 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: 2
• Log P: 2.7
• LOG S: -2.75
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3