6-(difluoromethyl)-2-[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 820809
• 分子式: C18H18F2N4OS
• 平均质量: 376.4235264
• 单一同位素质量: 376.11693866
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN(C(c2nccs2)C)C)ccc1
• Canonical SMILES: CN(C(c1nccs1)C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C18H18F2N4OS/c1-11(18-21-6-7-26-18)24(2)10-12-4-3-5-13(8-12)17-22-14(16(19)20)9-15(25)23-17/h3-9,11,16H,10H2,1-2H3,(H,22,23,25)
• InChIKey: DQPDJNZHZZTARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(difluoromethyl)-2-[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(difluoromethyl)-2-[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(difluoromethyl)-2-[3-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.539666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2087414
• LogD (pH = 7.4): 2.4767208
• Log P: 2.4924135
• 摩尔折射率: 97.8357 cm^3
• 极化性: 36.2271 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5