6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 639644
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(cc(nc(=O)[nH]1)C(C)(C)C)C(=O)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O3/c1-19(2,3)16-12-15(20-18(25)21-16)17(24)22(4)13-14-6-8-23(9-7-14)10-11-26-5/h12,14H,6-11,13H2,1-5H3,(H,20,21,25)
• InChIKey: XRRMHKWYMIDUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-2-oxo-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.37263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9671301
• LogD (pH = 7.4): -0.31453127
• Log P: 0.46475947
• 摩尔折射率: 103.4912 cm^3
• 极化性: 39.401424 Å^3
• 极化表面积: 74.24 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: -0.7
• LOG S: -2.57
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7