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

• ChemBase编号: 761491
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CCN(CCC2)C)cccc1
• Canonical SMILES: CN1CCCN(CC1)Cc1ccccc1c1[nH]c(=O)cc(n1)C(F)F
• InChI: InChI=1S/C18H22F2N4O/c1-23-7-4-8-24(10-9-23)12-13-5-2-3-6-14(13)18-21-15(17(19)20)11-16(25)22-18/h2-3,5-6,11,17H,4,7-10,12H2,1H3,(H,21,22,25)
• InChIKey: WBAQPIIEUFJHHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.431812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9238476
• LogD (pH = 7.4): -0.31388348
• Log P: 0.62530667
• 摩尔折射率: 95.1093 cm^3
• 极化性: 35.120663 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3