6-(difluoromethyl)-2-[3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 862914
• 分子式: C19H20F2N4OS
• 平均质量: 390.4501064
• 单一同位素质量: 390.13258872
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN(CCc2c(ncs2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)F)CCc1scnc1C
• InChI: InChI=1S/C19H20F2N4OS/c1-12-16(27-11-22-12)6-7-25(2)10-13-4-3-5-14(8-13)19-23-15(18(20)21)9-17(26)24-19/h3-5,8-9,11,18H,6-7,10H2,1-2H3,(H,23,24,26)
• InChIKey: DKPIMYWGIQSZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(difluoromethyl)-2-[3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(difluoromethyl)-2-[3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(difluoromethyl)-2-[3-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.366917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57509923
• LogD (pH = 7.4): 1.0618068
• Log P: 1.8509325
• 摩尔折射率: 103.2558 cm^3
• 极化性: 37.897793 Å^3
• 极化表面积: 57.59 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: 1.73
• LOG S: -3.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6