4-(2-aminopyridine-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 819512
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C19H22N4O2/c1-13-3-4-15(9-14(13)2)11-22-7-8-23(12-18(22)24)19(25)16-5-6-21-17(20)10-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H2,20,21)
• InChIKey: YNGKUMGGMKGOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-aminopyridine-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-aminopyridine-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-aminoisonicotinoyl)-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4003295
• LogD (pH = 7.4): 1.5155774
• Log P: 1.5172812
• 摩尔折射率: 98.213 cm^3
• 极化性: 36.216034 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.5
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 3