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

• ChemBase编号: 495759
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nc(nc2c1cccc2)CN1C(C(=O)OC)CCCC1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc2ccccc2c(n1)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C23H31N5O3/c1-17(29)26-12-7-13-27(15-14-26)22-18-8-3-4-9-19(18)24-21(25-22)16-28-11-6-5-10-20(28)23(30)31-2/h3-4,8-9,20H,5-7,10-16H2,1-2H3
• InChIKey: LXECNWVCGZERKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)quinazolin-2-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[4-(4-acetyl-1,4-diazepan-1-yl)-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): 2.4034488
• LogD (pH = 7.4): 2.4547167
• Log P: 2.4554105
• 摩尔折射率: 119.5237 cm^3
• 极化性: 46.847546 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: 1.34
• LOG S: -2.16
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4