2-amino-N-ethyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 778321
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(nc(nc(c1)C)N)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(C)nc(n1)N)CCn1cccn1
• InChI: InChI=1S/C13H18N6O/c1-3-18(7-8-19-6-4-5-15-19)12(20)11-9-10(2)16-13(14)17-11/h4-6,9H,3,7-8H2,1-2H3,(H2,14,16,17)
• InChIKey: CDNVFZQJXTZZAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-ethyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-ethyl-6-methyl-N-[2-(pyrazol-1-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 2-amino-N-ethyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.177528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30005738
• LogD (pH = 7.4): 0.30118296
• Log P: 0.30119732
• 摩尔折射率: 88.201 cm^3
• 极化性: 28.08668 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.38
• LOG S: -1.53
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5