2-(diethylamino)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide

• ChemBase编号: 759327
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(ncc(c1C)C(NC(=O)CN(CC)CC)C)c1ccncc1
• Canonical SMILES: CCN(CC(=O)NC(c1cnc(nc1C)c1ccncc1)C)CC
• InChI: InChI=1S/C18H25N5O/c1-5-23(6-2)12-17(24)21-13(3)16-11-20-18(22-14(16)4)15-7-9-19-10-8-15/h7-11,13H,5-6,12H2,1-4H3,(H,21,24)
• InChIKey: YZBPFWPJJYQMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(diethylamino)-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}acetamide
• 别名: N~2~,N~2~-diethyl-N~1~-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.962734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1499902
• LogD (pH = 7.4): 0.6333444
• Log P: 1.3749201
• 摩尔折射率: 105.8302 cm^3
• 极化性: 37.148495 Å^3
• 极化表面积: 71.01 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: 1.3
• LOG S: -2.45
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4