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

• ChemBase编号: 553145
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C17H18N6O/c1-22(8-5-13-9-21-23(2)12-13)17(24)15-10-19-16(20-11-15)14-3-6-18-7-4-14/h3-4,6-7,9-12H,5,8H2,1-2H3
• InChIKey: VDIDOXOWRNAPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75396097
• LogD (pH = 7.4): 0.75598305
• Log P: 0.7560089
• 摩尔折射率: 113.1193 cm^3
• 极化性: 34.444553 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: -0.59
• LOG S: -2.36
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5