methyl 1-({4-[(2-methoxyethyl)amino]-8-methylquinazolin-2-yl}methyl)piperidine-2-carboxylate

• ChemBase编号: 535064
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)c(ccc2)C)NCCOC
• Canonical SMILES: COCCNc1nc(CN2CCCCC2C(=O)OC)nc2c1cccc2C
• InChI: InChI=1S/C20H28N4O3/c1-14-7-6-8-15-18(14)22-17(23-19(15)21-10-12-26-2)13-24-11-5-4-9-16(24)20(25)27-3/h6-8,16H,4-5,9-13H2,1-3H3,(H,21,22,23)
• InChIKey: KZNHSOKWIPIBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[(2-methoxyethyl)amino]-8-methylquinazolin-2-yl}methyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-({4-[(2-methoxyethyl)amino]-8-methylquinazolin-2-yl}methyl)piperidine-2-carboxylate
• 别名: methyl 1-({4-[(2-methoxyethyl)amino]-8-methyl-2-quinazolinyl}methyl)-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.207275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9174793
• LogD (pH = 7.4): 2.976086
• Log P: 2.9768858
• 摩尔折射率: 106.1869 cm^3
• 极化性: 41.45743 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: 3.23
• LOG S: -3.7
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6