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

• ChemBase编号: 491501
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1([nH]c(=O)cc(n1)COC)c1c(CN2CCN(C3CCCC3)CCC2)cccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-29-17-19-15-22(28)25-23(24-19)21-10-5-2-7-18(21)16-26-11-6-12-27(14-13-26)20-8-3-4-9-20/h2,5,7,10,15,20H,3-4,6,8-9,11-14,16-17H2,1H3,(H,24,25,28)
• InChIKey: NUIIUTUNRUAVHV-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-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(methoxymethyl)-3H-pyrimidin-4-one
• 别名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-6-(methoxymethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977579
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3163307
• LogD (pH = 7.4): -0.10955282
• Log P: 1.4033525
• 摩尔折射率: 118.0056 cm^3
• 极化性: 44.872215 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6