6-[4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 790266
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N2CCN(CC2)C(C)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-17-12-18(27-23-17)14-22-20(26)16-6-7-19(21-13-16)25-10-8-24(9-11-25)15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,22,26)
• InChIKey: RSLSEOHQIVJVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(propan-2-yl)piperazin-1-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-isopropylpiperazin-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(4-isopropyl-1-piperazinyl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.268563
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.016698522
• LogD (pH = 7.4): 1.7789682
• Log P: 2.438388
• 摩尔折射率: 107.5873 cm^3
• 极化性: 39.960606 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.77
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4