N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 753586
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(C(=O)NCCc2nc(cc(n2)C)C)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-9-7-10(2)16-11(15-9)3-6-14-12(18)13(8-17)4-5-13/h7,17H,3-6,8H2,1-2H3,(H,14,18)
• InChIKey: NSKGJGCUDOMOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-1-(hydroxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.718686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15852281
• LogD (pH = 7.4): 0.15927555
• Log P: 0.15928517
• 摩尔折射率: 67.7075 cm^3
• 极化性: 26.077417 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.72
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5