methyl 1-[(4-amino-6-methylquinazolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 318387
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)ccc(c2)C)N
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(N)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C17H22N4O2/c1-11-6-7-13-12(9-11)16(18)20-15(19-13)10-21-8-4-3-5-14(21)17(22)23-2/h6-7,9,14H,3-5,8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: VWZGHMUMPIIFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6778057
• LogD (pH = 7.4): 2.757511
• Log P: 2.7586262
• 摩尔折射率: 89.65 cm^3
• 极化性: 35.240623 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.93
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3