N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 693799
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H19N5O2/c1-4-13-17-8-12(9-18-13)14(21)16-5-6-20-11(3)7-10(2)19-15(20)22/h7-9H,4-6H2,1-3H3,(H,16,21)
• InChIKey: MCUFNOBQRZSBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.14

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.185015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39669114
• LogD (pH = 7.4): 0.3967031
• Log P: 0.39670393
• 摩尔折射率: 84.2508 cm^3
• 极化性: 30.721367 Å^3
• 极化表面积: 87.55 Å^2