1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 611557
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: n1c(c2c(nc1c1cnccc1)CN(C(=O)CCC(F)(F)F)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)c1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c1-25(2)17-13-6-9-26(15(27)5-7-18(19,20)21)11-14(13)23-16(24-17)12-4-3-8-22-10-12/h3-4,8,10H,5-7,9,11H2,1-2H3
• InChIKey: BVFBUPVHQHPWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-2-pyridin-3-yl-7-(4,4,4-trifluorobutanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5724123
• LogD (pH = 7.4): 2.594219
• Log P: 2.5945036
• 摩尔折射率: 106.3311 cm^3
• 极化性: 35.36175 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4