N-[3-(pyridin-3-yloxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 536323
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCCOc1cnccc1)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(23-11-6-14-28-16-7-5-10-22-15-16)19-17-8-1-2-9-18(17)24-21(25-19)26-12-3-4-13-26/h5,7,10,15H,1-4,6,8-9,11-14H2,(H,23,27)
• InChIKey: AIGIDHICBPOAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yloxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[3-(pyridin-3-yloxy)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[3-(3-pyridinyloxy)propyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.43236
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4450176
• LogD (pH = 7.4): 2.5140622
• Log P: 2.5150366
• 摩尔折射率: 108.5601 cm^3
• 极化性: 40.551018 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: 4.17
• LOG S: -5.75
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7