4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 423725
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(c(cn1)C)CC)N1CC(C(=O)NCc2ccncc2)NCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCNC(C1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H24N6O/c1-3-15-13(2)10-22-18(23-15)24-9-8-20-16(12-24)17(25)21-11-14-4-6-19-7-5-14/h4-7,10,16,20H,3,8-9,11-12H2,1-2H3,(H,21,25)
• InChIKey: XUHLFPBTDPPWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-(4-ethyl-5-methylpyrimidin-2-yl)-N-(pyridin-4-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(4-ethyl-5-methyl-2-pyrimidinyl)-N-(4-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.821354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.60889214
• LogD (pH = 7.4): 1.0190893
• Log P: 1.2594382
• 摩尔折射率: 97.1164 cm^3
• 极化性: 36.798706 Å^3
• 极化表面积: 83.04 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: 2
• Log P: 1.24
• LOG S: -1.44
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5