N-cyclopentyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 713283
• 分子式: C19H23N3
• 平均质量: 293.40602
• 单一同位素质量: 293.18919775
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC1CCCC1
• Canonical SMILES: C1CCC(C1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H23N3/c1-2-7-14(8-3-1)19-20-13-16-17(11-6-12-18(16)22-19)21-15-9-4-5-10-15/h1-3,7-8,13,15,17,21H,4-6,9-12H2
• InChIKey: UCQKGDZBHHZQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-cyclopentyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: N-cyclopentyl-2-phenyl-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77689695
• LogD (pH = 7.4): 1.9480281
• Log P: 4.0610776
• 摩尔折射率: 99.5526 cm^3
• 极化性: 35.42884 Å^3
• 极化表面积: 37.81 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.0
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 3