methyl 1-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 833753
• 分子式: C25H29ClN4O4
• 平均质量: 484.97516
• 单一同位素质量: 484.18773311
• SMILES: c1(nc(nc2c1cc(cc2)Cl)CN1C(C(=O)OC)CCCC1)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(NCc2cccc(c2OC)OC)c2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C25H29ClN4O4/c1-32-21-9-6-7-16(23(21)33-2)14-27-24-18-13-17(26)10-11-19(18)28-22(29-24)15-30-12-5-4-8-20(30)25(31)34-3/h6-7,9-11,13,20H,4-5,8,12,14-15H2,1-3H3,(H,27,28,29)
• InChIKey: OOIHHDBRGLLJGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[(6-chloro-4-{[(2,3-dimethoxyphenyl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl 1-({6-chloro-4-[(2,3-dimethoxybenzyl)amino]-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.005632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.451653
• LogD (pH = 7.4): 4.493446
• Log P: 4.4940057
• 摩尔折射率: 132.446 cm^3
• 极化性: 51.814713 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.44
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6