4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 737470
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H28N6O/c1-16-7-6-8-22-19(16)25-11-13-26(14-12-25)20(28)18-15-23-21(24-17(18)2)27-9-4-3-5-10-27/h6-8,15H,3-5,9-14H2,1-2H3
• InChIKey: GMDIBJBWRFZSGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-2-(piperidin-1-yl)pyrimidine
• 别名: 4-methyl-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2-(1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.584765
• LogD (pH = 7.4): 2.629663
• Log P: 2.7447402
• 摩尔折射率: 112.4486 cm^3
• 极化性: 41.002056 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3