7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase编号: 317220
• 分子式: C23H32ClN5O
• 平均质量: 429.98608
• 单一同位素质量: 429.22953835
• SMILES: c1(nc(nc2c1ccc(c2)Cl)CN1CCN(CC1)C1CCCC1)NCC1OCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(nc2NCC1CCCO1)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32ClN5O/c24-17-7-8-20-21(14-17)26-22(27-23(20)25-15-19-6-3-13-30-19)16-28-9-11-29(12-10-28)18-4-1-2-5-18/h7-8,14,18-19H,1-6,9-13,15-16H2,(H,25,26,27)
• InChIKey: CZKATMRHJOVSAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC传统名: 7-chloro-2-[(4-cyclopentylpiperazin-1-yl)methyl]-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• 别名: 7-chloro-2-[(4-cyclopentyl-1-piperazinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 18.372087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.89945894
• LogD (pH = 7.4): 2.6370025
• Log P: 4.0005674
• 摩尔折射率: 122.884 cm^3
• 极化性: 48.235783 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -4.18
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6