N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 653431
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: n1c(N2CCN(C(=O)Nc3c(nc(cc3)Cl)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C16H19ClN6O2/c1-11-12(3-4-13(17)19-11)20-16(24)23-9-7-22(8-10-23)15-18-6-5-14(21-15)25-2/h3-6H,7-10H2,1-2H3,(H,20,24)
• InChIKey: QFEDESMIZPRQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.9455916
• LogD (pH = 7.4): 1.9923463
• Log P: 1.992984
• 摩尔折射率: 97.6274 cm^3
• 极化性: 35.491314 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.285294
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.85
• LOG S: -4.28
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1