2-(2-aminoethyl)-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]quinazolin-4-amine

• ChemBase编号: 792567
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: NCCc1nc(NC(c2cccnc2)CC(C)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C21H27N5/c1-21(2,3)13-18(15-7-6-12-23-14-15)25-20-16-8-4-5-9-17(16)24-19(26-20)10-11-22/h4-9,12,14,18H,10-11,13,22H2,1-3H3,(H,24,25,26)
• InChIKey: UBHIEQSQBAIJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-(3,3-dimethyl-1-pyridin-3-ylbutyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 17.864866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6742399
• LogD (pH = 7.4): 1.8913292
• Log P: 3.8921115
• 摩尔折射率: 107.0145 cm^3
• 极化性: 42.11966 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -2.25
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 7