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

• ChemBase编号: 437572
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: c1(nc(cc(=O)[nH]1)C(F)F)c1c(CN2CCN(C3CCCC3)CCC2)cccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C(F)F)c1ccccc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28F2N4O/c23-21(24)19-14-20(29)26-22(25-19)18-9-4-1-6-16(18)15-27-10-5-11-28(13-12-27)17-7-2-3-8-17/h1,4,6,9,14,17,21H,2-3,5,7-8,10-13,15H2,(H,25,26,29)
• InChIKey: RWHXBQNZBDXBEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.479128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76521343
• LogD (pH = 7.4): 0.6147571
• Log P: 1.6210428
• 摩尔折射率: 111.5225 cm^3
• 极化性: 41.737045 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4