1-(6-ethoxy-4-methylquinazolin-2-yl)-N-[1-(pyridin-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 340804
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2ccncc2)CC)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccncc1)CC
• InChI: InChI=1S/C25H31N5O2/c1-4-22(18-8-12-26-13-9-18)28-24(31)19-10-14-30(15-11-19)25-27-17(3)21-16-20(32-5-2)6-7-23(21)29-25/h6-9,12-13,16,19,22H,4-5,10-11,14-15H2,1-3H3,(H,28,31)
• InChIKey: FSLJVAYSVBNKFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3229547
• LogD (pH = 7.4): 3.475921
• Log P: 3.4781415
• 摩尔折射率: 125.4777 cm^3
• 极化性: 49.055634 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.91
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4