N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 475821
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)CCn1cccn1
• InChI: InChI=1S/C16H16N6O/c1-21(9-10-22-8-2-5-20-22)16(23)14-11-18-15(19-12-14)13-3-6-17-7-4-13/h2-8,11-12H,9-10H2,1H3
• InChIKey: QRANQQYANIEQTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5485178
• LogD (pH = 7.4): 0.5505697
• Log P: 0.55059594
• 摩尔折射率: 107.8407 cm^3
• 极化性: 32.686443 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.47
• LOG S: -2.36
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5