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

• ChemBase编号: 603004
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N(C2CN(CCCc3ccccc3)CCC2)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-16-22-14-19(20(26)23-16)21(27)24(2)18-11-7-13-25(15-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13,15H2,1-2H3,(H,22,23,26)
• InChIKey: KQFCRTQXVMHVPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4694855
• LogD (pH = 7.4): 0.17123017
• Log P: 1.1765814
• 摩尔折射率: 106.2385 cm^3
• 极化性: 40.846966 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6