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

• ChemBase编号: 672594
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H25N5O3/c1-11-8-12(2)21(16(24)19-11)7-5-18-15(23)13-4-3-6-20(9-13)10-14(17)22/h8,13H,3-7,9-10H2,1-2H3,(H2,17,22)(H,18,23)
• InChIKey: HZDBWOQBGLVJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.504353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7259538
• LogD (pH = 7.4): -2.0480027
• Log P: -1.6291457
• 摩尔折射率: 91.1438 cm^3
• 极化性: 34.43213 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.54
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6