N,2-dimethyl-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 509546
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-21-13-18(19(25)22-15)20(26)23(2)17-9-6-11-24(14-17)12-10-16-7-4-3-5-8-16/h3-5,7-8,13,17H,6,9-12,14H2,1-2H3,(H,21,22,25)
• InChIKey: ARLPIVDCAFHYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N,2-dimethyl-4-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]-3H-pyrimidine-5-carboxamide
• 别名: N,2-dimethyl-6-oxo-N-[1-(2-phenylethyl)-3-piperidinyl]-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.174515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7828262
• LogD (pH = 7.4): -0.075601466
• Log P: 0.80711067
• 摩尔折射率: 101.6375 cm^3
• 极化性: 39.00493 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5