1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one

• ChemBase编号: 760607
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: N1(C(=O)CCC(CC1)NCCc1nc(C(F)(F)F)cc(n1)C)CC1CC1
• Canonical SMILES: Cc1nc(CCNC2CCC(=O)N(CC2)CC2CC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-12-10-15(18(19,20)21)24-16(23-12)6-8-22-14-4-5-17(26)25(9-7-14)11-13-2-3-13/h10,13-14,22H,2-9,11H2,1H3
• InChIKey: XOFOFIMYMKSXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}amino)azepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.245815
• LogD (pH = 7.4): -0.2908952
• Log P: 2.0762956
• 摩尔折射率: 92.0368 cm^3
• 极化性: 34.711136 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6