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

• ChemBase编号: 622132
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CCN(C3CCCC3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-17-15-21(27)24-22(23-17)20-10-5-2-7-18(20)16-25-11-6-12-26(14-13-25)19-8-3-4-9-19/h2,5,7,10,15,19H,3-4,6,8-9,11-14,16H2,1H3,(H,23,24,27)
• InChIKey: ZFFBRULSOOUVKV-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-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9134865
• LogD (pH = 7.4): 0.2890059
• Log P: 1.8126148
• 摩尔折射率: 111.7107 cm^3
• 极化性: 42.348053 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: 2.49
• LOG S: -4.0
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4