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

• ChemBase编号: 635146
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2C(CCC2)C)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC1C
• InChI: InChI=1S/C20H27N3O/c1-3-4-10-17-13-19(24)22-20(21-17)18-11-6-5-9-16(18)14-23-12-7-8-15(23)2/h5-6,9,11,13,15H,3-4,7-8,10,12,14H2,1-2H3,(H,21,22,24)
• InChIKey: DTLJPCFCNKCPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-butyl-2-{2-[(2-methylpyrrolidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.870821
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39211717
• LogD (pH = 7.4): 1.802661
• Log P: 3.0068464
• 摩尔折射率: 100.0678 cm^3
• 极化性: 37.86906 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6