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

• ChemBase编号: 784360
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(Cc2n[nH]c(c2)C2CC2)C)cc1
• Canonical SMILES: COCc1nc([nH]c(=O)c1)c1ccc(cc1)CN(Cc1cc([nH]n1)C1CC1)C
• InChI: InChI=1S/C21H25N5O2/c1-26(12-17-9-19(25-24-17)15-7-8-15)11-14-3-5-16(6-4-14)21-22-18(13-28-2)10-20(27)23-21/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: DPHRTOMXVCFELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.058786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36597747
• LogD (pH = 7.4): 1.6805958
• Log P: 1.8182361
• 摩尔折射率: 110.7978 cm^3
• 极化性: 41.185295 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.82
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 8