1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 438417
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NCc2nc(sc2)C)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C22H27N5O2S/c1-4-29-18-5-6-20-19(11-18)14(2)24-22(26-20)27-9-7-16(8-10-27)21(28)23-12-17-13-30-15(3)25-17/h5-6,11,13,16H,4,7-10,12H2,1-3H3,(H,23,28)
• InChIKey: NKSHKTOVKCAYOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(6-ethoxy-4-methyl-2-quinazolinyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.767281
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.572069
• LogD (pH = 7.4): 2.6194081
• Log P: 2.620046
• 摩尔折射率: 117.8187 cm^3
• 极化性: 45.803688 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.84
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4