6-cyclopentyl-2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 658732
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1ccc(CN(Cc2[nH]ncc2)C)cc1
• Canonical SMILES: CN(Cc1[nH]ncc1)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)C1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-26(14-18-10-11-22-25-18)13-15-6-8-17(9-7-15)21-23-19(12-20(27)24-21)16-4-2-3-5-16/h6-12,16H,2-5,13-14H2,1H3,(H,22,25)(H,23,24,27)
• InChIKey: GIWHQLMLJSQENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclopentyl-2-(4-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclopentyl-2-(4-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.077608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9285813
• LogD (pH = 7.4): 2.4776165
• Log P: 2.6360588
• 摩尔折射率: 108.9549 cm^3
• 极化性: 40.572468 Å^3
• 极化表面积: 73.38 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6