1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 833314
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(C(=O)NC(COC)C)CC1
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C19H30N4O4/c1-13-11-15(3)23(19(26)21-13)10-7-17(24)22-8-5-16(6-9-22)18(25)20-14(2)12-27-4/h11,14,16H,5-10,12H2,1-4H3,(H,20,25)
• InChIKey: NJJKINFXOHQKFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-N-(1-methoxypropan-2-yl)piperidine-4-carboxamide
• 别名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-N-(2-methoxy-1-methylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.533225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7497342
• LogD (pH = 7.4): -0.7497334
• Log P: -0.7497334
• 摩尔折射率: 103.2338 cm^3
• 极化性: 39.125664 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7