4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 773956
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(nc(cc1N1CC(C(=O)NCc2ccncc2)NCC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H27N7O/c1-4-15-11-17(24-19(23-15)25(2)3)26-10-9-21-16(13-26)18(27)22-12-14-5-7-20-8-6-14/h5-8,11,16,21H,4,9-10,12-13H2,1-3H3,(H,22,27)
• InChIKey: BBPYVOGDACFUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[2-(dimethylamino)-6-ethyl-4-pyrimidinyl]-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.869737
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0615313
• LogD (pH = 7.4): 0.8487306
• Log P: 1.4485182
• 摩尔折射率: 106.8173 cm^3
• 极化性: 39.855 Å^3
• 极化表面积: 86.28 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: 0.82
• LOG S: -1.29
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6