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

• ChemBase编号: 617718
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(cc(=O)[nH]1)CC1CCCC1)c1cc(CN(Cc2[nH]ncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1cccc(c1)c1nc(CC2CCCC2)cc(=O)[nH]1
• InChI: InChI=1S/C22H27N5O/c1-27(15-19-9-10-23-26-19)14-17-7-4-8-18(11-17)22-24-20(13-21(28)25-22)12-16-5-2-3-6-16/h4,7-11,13,16H,2-3,5-6,12,14-15H2,1H3,(H,23,26)(H,24,25,28)
• InChIKey: BPIGRUHIVUEOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3256657
• LogD (pH = 7.4): 2.858346
• Log P: 3.008023
• 摩尔折射率: 113.6329 cm^3
• 极化性: 42.415436 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 7