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

• ChemBase编号: 705231
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN(Cc2c(ccs2)C)C)ccc1
• Canonical SMILES: CN(Cc1sccc1C)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C19H19F2N3OS/c1-12-6-7-26-16(12)11-24(2)10-13-4-3-5-14(8-13)19-22-15(18(20)21)9-17(25)23-19/h3-9,18H,10-11H2,1-2H3,(H,22,23,25)
• InChIKey: ILAVDIUMWKFSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2701845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7966403
• LogD (pH = 7.4): 2.5024643
• Log P: 3.1443837
• 摩尔折射率: 100.7375 cm^3
• 极化性: 36.97915 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5