methyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 381083
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(c2c(nc1CN1C(C(=O)OC)CCCC1)cccc2)NCc1oc(cc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(NCc2ccc(o2)C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4O3/c1-15-10-11-16(29-15)13-23-21-17-7-3-4-8-18(17)24-20(25-21)14-26-12-6-5-9-19(26)22(27)28-2/h3-4,7-8,10-11,19H,5-6,9,12-14H2,1-2H3,(H,23,24,25)
• InChIKey: LKIRTTPBWVHCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]piperidine-2-carboxylate
• 别名: methyl 1-[(4-{[(5-methyl-2-furyl)methyl]amino}-2-quinazolinyl)methyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.037357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4747124
• LogD (pH = 7.4): 3.5333068
• Log P: 3.5341067
• 摩尔折射率: 112.2554 cm^3
• 极化性: 43.538834 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.94
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6