N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase编号: 662402
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nc(c(C(=O)NCCNC(=O)c2cnccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C16H20N6O2/c1-11-13(10-20-16(21-11)22(2)3)15(24)19-8-7-18-14(23)12-5-4-6-17-9-12/h4-6,9-10H,7-8H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: NFQIWAMODOOXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]formamido}ethyl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-{2-[(3-pyridinylcarbonyl)amino]ethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.638456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30547896
• LogD (pH = 7.4): -0.29946077
• Log P: -0.29938334
• 摩尔折射率: 91.5707 cm^3
• 极化性: 33.226555 Å^3
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.28
• 极化表面积: 100.11 Å^2
• 可自由旋转的化学键: 6