methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 420280
• 分子式: C19H25ClN4O3
• 平均质量: 392.8798
• 单一同位素质量: 392.16151836
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)ccc(c2)Cl)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCCCC2C(=O)OC)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C19H25ClN4O3/c1-26-10-8-21-18-14-11-13(20)6-7-15(14)22-17(23-18)12-24-9-4-3-5-16(24)19(25)27-2/h6-7,11,16H,3-5,8-10,12H2,1-2H3,(H,21,22,23)
• InChIKey: VYIUPNWHEADZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]quinazolin-2-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-({6-chloro-4-[(2-methoxyethyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.373499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9988227
• LogD (pH = 7.4): 3.0407062
• Log P: 3.0412672
• 摩尔折射率: 105.9505 cm^3
• 极化性: 41.56781 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.05
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6