N-{1-azabicyclo[2.2.2]octan-3-yl}-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 417813
• 分子式: C26H34N6O
• 平均质量: 446.58776
• 单一同位素质量: 446.27940974
• SMILES: c1(C(=O)N(C2CN3CCC2CC3)Cc2cnccc2)nc(nc2c1CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C26H34N6O/c33-25(24-21-7-1-2-8-22(21)28-26(29-24)31-12-3-4-13-31)32(17-19-6-5-11-27-16-19)23-18-30-14-9-20(23)10-15-30/h5-6,11,16,20,23H,1-4,7-10,12-15,17-18H2
• InChIKey: GUHXVFCGTNMBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-N-(3-pyridinylmethyl)-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.90465605
• LogD (pH = 7.4): 2.6536067
• Log P: 3.1348255
• 摩尔折射率: 130.6221 cm^3
• 极化性: 49.132698 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 3.08
• LOG S: -2.67
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5