2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 581295
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CNC(=O)N)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)c1ccccc1C)CNC(=O)N
• InChI: InChI=1S/C20H26N6O2/c1-15-5-2-3-7-17(15)25-9-11-26(12-10-25)19-16(6-4-8-22-19)13-23-18(27)14-24-20(21)28/h2-8H,9-14H2,1H3,(H,23,27)(H3,21,24,28)
• InChIKey: QPKLGGXOCNTXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.485164
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5327598
• LogD (pH = 7.4): 1.1924579
• Log P: 1.2155222
• 摩尔折射率: 109.6304 cm^3
• 极化性: 40.63469 Å^3
• 极化表面积: 103.59 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: 3
• 质子供体: 3
• Log P: 0.2
• LOG S: -3.47
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 6