2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 347185
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(c2nc(nc(c2)C)CCC)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H24N6O/c1-3-5-15-21-13(2)12-16(22-15)23-8-10-24(11-9-23)18-14(17(19)25)6-4-7-20-18/h4,6-7,12H,3,5,8-11H2,1-2H3,(H2,19,25)
• InChIKey: FLEKPYJJESYMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2239951
• LogD (pH = 7.4): 2.5513234
• Log P: 2.6473258
• 摩尔折射率: 99.6918 cm^3
• 极化性: 36.20482 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5