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

• ChemBase编号: 496489
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2CCC(CC2)N)ccc1)c1c(Cl)cccc1
• Canonical SMILES: NC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c23-19-7-2-1-6-18(19)20-13-21(28)26-22(25-20)16-5-3-4-15(12-16)14-27-10-8-17(24)9-11-27/h1-7,12-13,17H,8-11,14,24H2,(H,25,26,28)
• InChIKey: MKOXQHAOLSGTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6007037
• LogD (pH = 7.4): -0.11432797
• Log P: 1.5301796
• 摩尔折射率: 114.4326 cm^3
• 极化性: 43.548088 Å^3
• 极化表面积: 70.72 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: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.15
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4