N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 641082
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C17H16N6O2/c1-11-8-15(24)23-14(22-11)4-7-19-17(25)13-9-20-16(21-10-13)12-2-5-18-6-3-12/h2-3,5-6,8-10H,4,7H2,1H3,(H,19,25)(H,22,23,24)
• InChIKey: PDTLMUVYUXSOHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.246978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.02387096
• LogD (pH = 7.4): 0.020281233
• Log P: 0.025908243
• 摩尔折射率: 103.2607 cm^3
• 极化性: 34.63329 Å^3
• 极化表面积: 109.23 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: 6
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.63
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 5