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

• ChemBase编号: 526709
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: c1(nc(C(=O)NC(C(F)(F)F)c2cnccc2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H22F3N5O/c21-20(22,23)17(13-6-5-9-24-12-13)27-18(29)16-14-7-1-2-8-15(14)25-19(26-16)28-10-3-4-11-28/h5-6,9,12,17H,1-4,7-8,10-11H2,(H,27,29)
• InChIKey: XDWPFFABDZAXHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.489162
• LogD (pH = 7.4): 3.5495229
• Log P: 3.5503635
• 摩尔折射率: 102.8754 cm^3
• 极化性: 37.32753 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.31
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4