N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 650061
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H18N6O/c1-3-14(15-6-8-21-23(15)2)22-17(24)13-10-19-16(20-11-13)12-5-4-7-18-9-12/h4-11,14H,3H2,1-2H3,(H,22,24)
• InChIKey: XIHUJOXBDBXGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.180443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0170317
• LogD (pH = 7.4): 1.0253456
• Log P: 1.0254534
• 摩尔折射率: 112.2879 cm^3
• 极化性: 34.444878 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.8
• LOG S: -2.23
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5