N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 462334
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C
• InChI: InChI=1S/C25H36N4O3/c1-18(2)14-21-15-22(27-25(31)26-21)24(30)28(3)16-19-8-7-12-29(17-19)13-11-20-9-5-6-10-23(20)32-4/h5-6,9-10,15,18-19H,7-8,11-14,16-17H2,1-4H3,(H,26,27,31)
• InChIKey: LKORBJRFSMAYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-oxo-1,2-dihydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.714497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13311994
• LogD (pH = 7.4): 1.4737897
• Log P: 2.6869483
• 摩尔折射率: 128.4596 cm^3
• 极化性: 48.88985 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.56
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7