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

• ChemBase编号: 673519
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(nc(cc(=O)[nH]1)C(C)(C)C)c1c(CN2C(CCC2)C)cccc1
• Canonical SMILES: CC1CCCN1Cc1ccccc1c1nc(cc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C20H27N3O/c1-14-8-7-11-23(14)13-15-9-5-6-10-16(15)19-21-17(20(2,3)4)12-18(24)22-19/h5-6,9-10,12,14H,7-8,11,13H2,1-4H3,(H,21,22,24)
• InChIKey: FBEPDOIBIXZJMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.868357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24609724
• LogD (pH = 7.4): 1.656844
• Log P: 2.8596485
• 摩尔折射率: 99.7355 cm^3
• 极化性: 37.869053 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.41
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4