N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 668963
• 分子式: C10H15N3O2
• 平均质量: 209.245
• 单一同位素质量: 209.11642674
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C10H15N3O2/c1-7-9(6-12-8(2)13-7)10(14)11-4-5-15-3/h6H,4-5H2,1-3H3,(H,11,14)
• InChIKey: ISFGNLCPWIZAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.579662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35061496
• LogD (pH = 7.4): -0.3503593
• Log P: -0.35035577
• 摩尔折射率: 56.9568 cm^3
• 极化性: 21.162811 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.08
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4