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

• ChemBase编号: 361065
• 分子式: C30H33N5O2
• 平均质量: 495.61532
• 单一同位素质量: 495.26342532
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)NC(c2c(C)cccc2)c2ccncc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H33N5O2/c1-4-37-24-9-10-27-26(19-24)21(3)32-30(33-27)35-17-13-23(14-18-35)29(36)34-28(22-11-15-31-16-12-22)25-8-6-5-7-20(25)2/h5-12,15-16,19,23,28H,4,13-14,17-18H2,1-3H3,(H,34,36)
• InChIKey: BSQTYTGYXUCLJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.6834407
• LogD (pH = 7.4): 4.834517
• Log P: 4.8367057
• 摩尔折射率: 145.8589 cm^3
• 极化性: 56.742664 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: 4.52
• LOG S: -8.32
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5