methyl 2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}acetate

• ChemBase编号: 488097
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(C(=O)NCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H26N4O3/c1-12-9-16-14(3)22-20(23-17(16)10-13(12)2)24-7-5-15(6-8-24)19(26)21-11-18(25)27-4/h9-10,15H,5-8,11H2,1-4H3,(H,21,26)
• InChIKey: DTCRQLQDQDDBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}acetate
• IUPAC传统名: methyl 2-{[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]formamido}acetate
• 别名: methyl N-{[1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 12.397159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2792952
• LogD (pH = 7.4): 2.4805233
• Log P: 2.4838269
• 摩尔折射率: 103.8035 cm^3
• 极化性: 40.29208 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.59
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4