2-{N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide

• ChemBase编号: 580254
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N(C(C(=O)N)C)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1C)c1cccnc1)C(C(=O)N)C
• InChI: InChI=1S/C16H19N5O2/c1-4-21(11(3)14(17)22)16(23)13-9-19-15(20-10(13)2)12-6-5-7-18-8-12/h5-9,11H,4H2,1-3H3,(H2,17,22)
• InChIKey: BFYZVZFDNNLUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• IUPAC传统名: 2-{N-ethyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidin-5-yl]formamido}propanamide
• 别名: N-(2-amino-1-methyl-2-oxoethyl)-N-ethyl-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.432318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21210757
• LogD (pH = 7.4): 0.2203102
• Log P: 0.220416
• 摩尔折射率: 96.5891 cm^3
• 极化性: 32.949795 Å^3
• 极化表面积: 102.07 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.36
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 5