N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 582145
• 分子式: C22H30ClN5O
• 平均质量: 415.9595
• 单一同位素质量: 415.21388829
• SMILES: c1(c2c(nc(n1)CNC(=O)C1N(C)CCCCC1)ccc(c2)Cl)NC1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(NC1CCCC1)nc(n2)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C22H30ClN5O/c1-28-12-6-2-3-9-19(28)22(29)24-14-20-26-18-11-10-15(23)13-17(18)21(27-20)25-16-7-4-5-8-16/h10-11,13,16,19H,2-9,12,14H2,1H3,(H,24,29)(H,25,26,27)
• InChIKey: OWUKFGLFQIQMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[6-chloro-4-(cyclopentylamino)quinazolin-2-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[6-chloro-4-(cyclopentylamino)-2-quinazolinyl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.514071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8538319
• LogD (pH = 7.4): 3.6096368
• Log P: 4.214625
• 摩尔折射率: 117.871 cm^3
• 极化性: 46.1038 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.95
• LOG S: -5.01
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5