methyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methylquinazolin-2-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 420949
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(c2c(nc(n1)CN1C(C(=O)OC)CCCC1)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C24H33N5O3/c1-17-8-6-9-19-22(17)25-21(16-29-11-5-4-10-20(29)24(31)32-3)26-23(19)28-13-7-12-27(14-15-28)18(2)30/h6,8-9,20H,4-5,7,10-16H2,1-3H3
• InChIKey: WTTKFZQKQFUIQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9036117
• LogD (pH = 7.4): 2.9545286
• Log P: 2.9552174
• 摩尔折射率: 124.5649 cm^3
• 极化性: 48.611828 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4