2-phenyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 631262
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: n1c(ncc2c1CCCC2NCc1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CCCC2NCc1ccncc1
• InChI: InChI=1S/C20H20N4/c1-2-5-16(6-3-1)20-23-14-17-18(7-4-8-19(17)24-20)22-13-15-9-11-21-12-10-15/h1-3,5-6,9-12,14,18,22H,4,7-8,13H2
• InChIKey: RRHISCCPUKCBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: 2-phenyl-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazolin-5-amine
• 别名: 2-phenyl-N-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5479421
• LogD (pH = 7.4): 2.291265
• Log P: 3.276889
• 摩尔折射率: 105.5951 cm^3
• 极化性: 37.47983 Å^3
• 极化表面积: 50.7 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.76
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4