2-amino-6-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 667176
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CC(CCc2c(C)cccc2)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C20H26N4O2/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-24(13-15)19(26)12-17-11-18(25)23-20(21)22-17/h2-3,5,7,11,15H,4,6,8-10,12-13H2,1H3,(H3,21,22,23,25)
• InChIKey: GSIYFVUFBJFQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-(2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.1412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1432097
• LogD (pH = 7.4): 2.1596503
• Log P: 2.1669092
• 摩尔折射率: 102.5704 cm^3
• 极化性: 38.540245 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5