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

• ChemBase编号: 565053
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c(=O)[nH]c(nc1C)c1cc(CN2C(CCC2)C)ccc1)Cc1ccccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O/c1-17-8-7-13-27(17)16-20-11-6-12-21(14-20)23-25-18(2)22(24(28)26-23)15-19-9-4-3-5-10-19/h3-6,9-12,14,17H,7-8,13,15-16H2,1-2H3,(H,25,26,28)
• InChIKey: PYJLJSRVOMJZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.791468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0082254
• LogD (pH = 7.4): 2.5068495
• Log P: 3.6484728
• 摩尔折射率: 115.3949 cm^3
• 极化性: 43.80014 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5